Schema reference

This document is generated from the SQLAlchemy models in app/db/models/ by backend/scripts/generate_schema_reference.py. The models are the source of truth; hand edits to this file are overwritten the next time it is regenerated. Regenerate with:

conda run -n tckdb_env python scripts/generate_schema_reference.py

run from backend/, and verify with --check (no arguments changes nothing and exits non-zero if this file is stale).

Tables are grouped by the role their own model class docstring states -- identity (deduped -- what a thing is), provenance (append-only -- how it was produced), result (append-only -- the number), or curation (overlay -- how much to trust it); see core_concepts.md. A table whose class docstring does not say which of the four it is prints as "role not stated on the model" rather than a guess. Each column's "Meaning" cell is pulled only from the column's own database comment (this codebase currently sets none) or from a structured entry in the model's own docstring that names the column; a column with neither prints "not documented". Those markers are deliberate: they are honest about where the schema is under-documented, rather than papering over the gap.

Curation

conformer_selection

Role: curation

Purpose: Store explicit workflow, curation, or UI selections for conformer groups.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
conformer_group_id	BIGINT	no	—	conformer_group.id	—	not documented
assignment_scheme_id	BIGINT	yes	—	conformer_assignment_scheme.id	—	not documented
selection_kind	ConformerSelectionKind (enum)	no	—	—	display_default, curator_pick, lowest_energy, benchmark_reference, preferred_for_thermo, preferred_for_kinetics, representative_geometry	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

release_manifest

Role: curation

Purpose: The frozen, checksummed description of one published dataset release.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
dataset_release_id	BIGINT	no	—	dataset_release.id	—	not documented
manifest_format_name	VARCHAR(64)	no	—	—	—	not documented
manifest_format_version	INTEGER	no	—	—	—	not documented
profile	ReadProfile (enum)	no	curated	—	exploratory, curated	not documented
alembic_revision	VARCHAR(64)	no	—	—	—	not documented
backend_version	VARCHAR(64)	no	—	—	—	not documented
schemas_package_version	VARCHAR(64)	no	—	—	—	not documented
review_policy_name	VARCHAR(64)	no	—	—	—	not documented
review_policy_version	INTEGER	no	—	—	—	not documented
curation_policy_id	BIGINT	no	—	curation_policy.id	—	not documented
recovery_archive_format_name	VARCHAR(64)	no	—	—	—	not documented
recovery_archive_format_version	INTEGER	no	—	—	—	not documented
release_public_ref	VARCHAR(40)	no	—	—	—	not documented
release_published_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
release_tag	VARCHAR(64)	no	—	—	—	not documented
release_title	TEXT	no	—	—	—	not documented
release_description	TEXT	yes	—	—	—	not documented
release_contact	TEXT	no	—	—	—	not documented
release_changelog_entry	TEXT	yes	—	—	—	not documented
release_status_at_publication	DatasetReleaseStatus (enum)	no	—	—	draft, published, withdrawn	not documented
release_doi_at_publication	VARCHAR(128)	yes	—	—	—	not documented
data_license	VARCHAR(64)	no	—	—	—	not documented
code_license	VARCHAR(64)	no	—	—	—	not documented
citation_text	TEXT	no	—	—	—	not documented
curation_policy_ref	VARCHAR(40)	no	—	—	—	not documented
curation_policy_name	VARCHAR(128)	no	—	—	—	not documented
curation_policy_version	VARCHAR(64)	no	—	—	—	not documented
curation_policy_description	TEXT	no	—	—	—	not documented
curation_policy_criteria_json	JSONB	no	{}'::jsonb	—	—	not documented
contract_json	JSONB	no	—	—	—	not documented
rights_summary_json	JSONB	yes	—	—	—	not documented
document_json	JSONB	no	—	—	—	not documented
content_sha256	VARCHAR(64)	no	—	—	—	not documented
selected_record_count	BIGINT	no	—	—	—	not documented
candidate_record_count	BIGINT	no	—	—	—	not documented
generated_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_release_manifest_alembic_revision_nonblank: length(btrim(alembic_revision)) > 0
• ck_release_manifest_candidate_count_nonneg: candidate_record_count >= 0
• ck_release_manifest_content_sha256_hex: content_sha256 ~ '^[0-9a-f]{64}$'
• ck_release_manifest_selected_count_nonneg: selected_record_count >= 0
• ck_release_manifest_versions_positive: manifest_format_version >= 1 AND review_policy_version >= 1 AND recovery_archive_format_version >= 1

species_entry_review

Role: curation

Purpose: Store explicit human review or curation events for species entries.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
species_entry_id	BIGINT	no	—	species_entry.id	—	not documented
user_id	BIGINT	no	—	app_user.id	—	not documented
role	SpeciesEntryReviewRole (enum)	no	—	—	curator, reviewer, validator, linker	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

transition_state_selection

Role: curation

Purpose: Store explicit workflow, curation, or UI selections for transition states.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
transition_state_id	BIGINT	no	—	transition_state.id	—	not documented
selection_kind	TransitionStateSelectionKind (enum)	no	—	—	display_default, curator_pick, lowest_barrier, benchmark_reference, preferred_for_kinetics, representative_geometry	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Identity

calc_composite_input

Role: identity

Purpose: One input of an assembled composite: the calculation that fills a scheme slot (ADR 0021, P5).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
term_position	SMALLINT	no	—	—	—	not documented
slot	CompositeInputSlot (enum)	no	—	—	value, high, low, cardinal	not documented
input_calculation_id	BIGINT	no	—	calculation.id	—	not documented
cardinal_number	INTEGER	yes	—	—	—	not documented

Check constraints:

• ck_calc_composite_input_cardinal_number_positive: cardinal_number IS NULL OR cardinal_number >= 1
• ck_calc_composite_input_cardinal_only_on_cardinal_slot: slot = 'cardinal' OR cardinal_number IS NULL
• ck_calc_composite_input_cardinal_slot_needs_number: slot <> 'cardinal' OR cardinal_number IS NOT NULL
• ck_calc_composite_input_not_its_own_input: input_calculation_id <> calculation_id
• ck_calc_composite_input_term_position_non_negative: term_position >= 0

calculation_parameter

Role: identity

Purpose: EAV-style parsed parameter from an ESS calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
calculation_id	BIGINT	no	—	calculation.id	—	not documented
raw_key	TEXT	no	—	—	—	not documented
canonical_key	TEXT	yes	—	calculation_parameter_vocab.canonical_key	—	not documented
raw_value	TEXT	no	—	—	—	not documented
canonical_value	TEXT	yes	—	—	—	not documented
section	TEXT	yes	—	—	—	not documented
value_type	TEXT	yes	—	—	—	not documented
unit	TEXT	yes	—	—	—	not documented
parameter_index	INTEGER	yes	—	—	—	not documented
source	ParameterSource (enum)	no	upload	—	parser, upload, curated	not documented
parser_name	TEXT	yes	—	—	—	not documented
parser_version	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

Check constraints:

• ck_calculation_parameter_parameter_index_ge_0: parameter_index IS NULL OR parameter_index >= 0

composite_scheme

Role: identity

Purpose: One composite recipe (identity; ref prefix csch_).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
kind	CompositeSchemeKind (enum)	no	—	—	named_method, extrapolation, additive	not documented
name	TEXT	no	—	—	—	not documented
definition_hash	CHAR(64)	no	—	—	—	not documented
geometry_level_of_theory_id	BIGINT	yes	—	level_of_theory.id	—	not documented
frequency_level_of_theory_id	BIGINT	yes	—	level_of_theory.id	—	not documented
recipe_zpe_scale_factor	DOUBLE PRECISION	yes	—	—	—	not documented
source_literature_id	BIGINT	yes	—	literature.id	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_composite_scheme_recipe_zpe_scale_factor_positive: recipe_zpe_scale_factor IS NULL OR recipe_zpe_scale_factor > 0

composite_scheme_term

Role: identity

Purpose: One term of a recipe, in order.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
scheme_id	BIGINT	no	—	composite_scheme.id	—	not documented
position	SMALLINT	no	—	—	—	not documented
operation	CompositeTermOperation (enum)	no	—	—	base, extrapolation, difference, value, empirical	not documented
energy_component	EnergyComponentKind (enum)	no	—	—	total, reference, correlation, triples, dboc, scalar_relativistic, correlation_excluding_triples	not documented
formula	CompositeExtrapolationFormula (enum)	yes	—	—	inverse_power, inverse_power_shifted_half, karton_martin_scf, exponential_three_point, exponential_sqrt	not documented
exponent	DOUBLE PRECISION	yes	—	—	—	not documented

Check constraints:

• ck_composite_scheme_term_exponent_needs_formula: exponent IS NULL OR formula IS NOT NULL
• ck_composite_scheme_term_formula_only_on_extrapolation: formula IS NULL OR operation = 'extrapolation'
• ck_composite_scheme_term_position_non_negative: position >= 0

composite_scheme_term_input

Role: identity

Purpose: One level-of-theory input of a term.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
term_id	BIGINT	no	—	composite_scheme_term.id	—	not documented
slot	CompositeInputSlot (enum)	no	—	—	value, high, low, cardinal	not documented
level_of_theory_id	BIGINT	no	—	level_of_theory.id	—	not documented
cardinal_number	INTEGER	yes	—	—	—	not documented

Check constraints:

• ck_composite_scheme_term_input_cardinal_number_positive: cardinal_number IS NULL OR cardinal_number >= 1
• ck_composite_scheme_term_input_cardinal_slot_needs_number: slot <> 'cardinal' OR cardinal_number IS NOT NULL

conformer_group

Role: identity

Purpose: Store one deduplicated conformational-basin identity for a species entry.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
species_entry_id	BIGINT	no	—	species_entry.id	—	not documented
label	VARCHAR(64)	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
representative_fingerprint_json	JSONB	yes	—	—	—	not documented
representative_coords_json	JSONB	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

curation_policy

Role: identity

Purpose: A named, versioned expert policy for choosing among candidate records.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
name	VARCHAR(128)	no	—	—	—	not documented
version	VARCHAR(64)	no	—	—	—	not documented
description	TEXT	no	—	—	—	not documented
criteria_json	JSONB	no	{}'::jsonb	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_curation_policy_description_nonblank: length(btrim(description)) > 0
• ck_curation_policy_name_nonblank: length(btrim(name)) > 0
• ck_curation_policy_version_nonblank: length(btrim(version)) > 0

kinetics_third_body_efficiency

Role: identity

Purpose: Per-collider third-body efficiency for a falloff/third-body reaction.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
kinetics_id	BIGINT	no	—	kinetics.id	—	not documented
collider_species_id	BIGINT	no	—	species.id	—	not documented
efficiency	DOUBLE PRECISION	no	—	—	—	not documented

Check constraints:

• ck_kinetics_third_body_efficiency_efficiency_ge_0: efficiency >= 0

network_channel_microreaction

Role: identity

Purpose: Mechanistic evidence explicitly associating a channel with an elementary step/TS.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
channel_id	BIGINT	no	—	network_channel.id	—	not documented
reaction_entry_id	BIGINT	no	—	reaction_entry.id	—	not documented
transition_state_entry_id	BIGINT	yes	—	transition_state_entry.id	—	not documented

reaction_participant

Role: identity

Purpose: Compressed stoichiometric summary for a reaction graph identity.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
reaction_id	BIGINT	no	—	chem_reaction.id	—	not documented
species_id	BIGINT	no	—	species.id	—	not documented
role	ReactionRole (enum)	no	—	—	reactant, product	not documented
stoichiometry	SMALLINT	no	—	—	—	not documented

Check constraints:

• ck_reaction_participant_stoichiometry_ge_1: stoichiometry >= 1

software

Role: identity

Purpose: Stable identity of a software package.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
name	TEXT	no	—	—	—	not documented
website	TEXT	yes	—	—	—	not documented
description	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

species

Role: identity

Purpose: Store graph-defined species identities without resolved stereo or 3D conformers.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
kind	MoleculeKind (enum)	no	—	—	molecule, pseudo, electron	not documented
smiles	TEXT	no	—	—	—	not documented
inchi_key	CHAR(27)	no	—	—	—	not documented
charge	SMALLINT	no	—	—	—	not documented
multiplicity	SMALLINT	no	—	—	—	not documented
stereo_kind	StereoKind (enum)	no	—	—	unspecified, achiral, enantiomer, diastereomer, ez_isomer	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_species_multiplicity_ge_1: multiplicity >= 1

species_entry

Role: identity

Purpose: Store one stereochemically, electronically, or isotopically resolved species form.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
species_id	BIGINT	no	—	species.id	—	not documented
kind	StationaryPointKind (enum)	no	minimum	—	minimum, vdw_complex	not documented
mol	mol (RDKit cartridge structure)	yes	—	—	—	not documented
unmapped_smiles	TEXT	yes	—	—	—	not documented
stereo_label	VARCHAR(64)	yes	—	—	—	not documented
electronic_state_kind	SpeciesEntryStateKind (enum)	no	ground	—	ground, excited	not documented
electronic_state_label	VARCHAR(8)	yes	—	—	—	not documented
term_symbol_raw	VARCHAR(64)	yes	—	—	—	not documented
term_symbol	VARCHAR(64)	yes	—	—	—	not documented
isotope_key	TEXT	yes	—	—	—	not documented
isotopologue_label	VARCHAR(64)	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

workflow_tool

Role: identity

Purpose: Stable identity for a workflow or orchestration tool.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
name	TEXT	no	—	—	—	not documented
description	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Provenance

conformer_assignment_scheme

Role: provenance

Purpose: Store versioned metadata about conformer-assignment or selection logic.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
name	VARCHAR(128)	no	—	—	—	not documented
version	INTEGER	no	—	—	—	not documented
scope	ConformerAssignmentScopeKind (enum)	no	canonical	—	canonical, imported, experimental, custom	not documented
description	TEXT	yes	—	—	—	not documented
parameters_json	JSONB	yes	—	—	—	not documented
code_commit	VARCHAR(64)	yes	—	—	—	not documented
is_default	BOOLEAN	no	false	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_conformer_assignment_scheme_version_positive: version >= 1

conformer_observation

Role: provenance

Purpose: Store one provenance-bearing conformer observation assigned to a basin.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
conformer_group_id	BIGINT	no	—	conformer_group.id	—	not documented
assignment_scheme_id	BIGINT	yes	—	conformer_assignment_scheme.id	—	not documented
scientific_origin	ScientificOriginKind (enum)	no	computed	—	computed, experimental, estimated	not documented
note	TEXT	yes	—	—	—	not documented
torsion_fingerprint_json	JSONB	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

external_source_record

Role: provenance

Purpose: One immutable snapshot of one document fetched from an :class:ExternalSource, with the parser/mapping versions that produced typed rows from it.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
external_source_id	BIGINT	no	—	external_source.id	—	not documented
record_kind	ExternalSourceRecordKind (enum)	no	—	—	thermoml_article, cccbdb_page	not documented
source_uri	TEXT	no	—	—	—	not documented
source_record_key	TEXT	no	—	—	—	not documented
retrieved_at	TIMESTAMP WITHOUT TIME ZONE	no	—	—	—	not documented
http_status	INTEGER	yes	—	—	—	not documented
content_sha256	TEXT	no	—	—	—	not documented
content_length	BIGINT	no	—	—	—	not documented
raw_uri	TEXT	no	—	—	—	not documented
container_digest	TEXT	yes	—	—	—	not documented
schema_id	TEXT	yes	—	—	—	not documented
schema_valid	BOOLEAN	yes	—	—	—	not documented
parser_name	TEXT	no	—	—	—	not documented
parser_version	TEXT	no	—	—	—	not documented
mapping_name	TEXT	no	—	—	—	not documented
mapping_version	TEXT	no	—	—	—	not documented
mapping_report_json	JSONB	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

Check constraints:

• ck_external_source_record_content_length_ge_0: content_length >= 0
• ck_external_source_record_content_sha256_hex: content_sha256 ~ '^[0-9a-f]{64}$'
• ck_external_source_record_http_status_range: http_status IS NULL OR http_status BETWEEN 100 AND 599

level_of_theory

Role: provenance

Purpose: Method/basis provenance used by calculations.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
method	TEXT	no	—	—	—	not documented
basis	TEXT	yes	—	—	—	not documented
aux_basis	TEXT	yes	—	—	—	not documented
cabs_basis	TEXT	yes	—	—	—	not documented
dispersion	TEXT	yes	—	—	—	not documented
solvent	TEXT	yes	—	—	—	not documented
solvent_model	TEXT	yes	—	—	—	not documented
keywords	TEXT	yes	—	—	—	not documented
spin_treatment	SpinTreatment (enum)	yes	—	—	restricted, unrestricted, restricted_open, unknown	not documented
core_treatment	CoreTreatment (enum)	yes	—	—	frozen_core, all_electron	not documented
lot_hash	CHAR(64)	no	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

level_of_theory_merge

Role: provenance

Purpose: A level-of-theory row merged into another spelling of the same level (#574).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
merged_lot_id	BIGINT	no	—	level_of_theory.id	—	not documented
into_lot_id	BIGINT	no	—	level_of_theory.id	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

Check constraints:

• ck_level_of_theory_merge_not_merged_into_itself: merged_lot_id <> into_lot_id

molecular_property_observation

Role: provenance

Purpose: One molecular-property observation with full external provenance.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
species_entry_id	BIGINT	yes	—	species_entry.id	—	species_entry_id is nullable. CCCBDB property tables ship raw rows where identity is at most formula + name — the catalog enrichment helper (:func:app.importers.cccbdb.enrichment. propose_catalog_matches) is often ambiguous (isomers). Forcing a non-null FK would push the importer into fabricating species entries, which would be a worse outcome than carrying an identity-unresolved observation with its CCCBDB provenance intact. Once an unambiguous match becomes available (manual curation or a future resolver), a row's species_entry_id can be populated via an UPDATE.
scientific_origin	ScientificOriginKind (enum)	no	—	—	computed, experimental, estimated	not documented
property_kind	MolecularPropertyKind (enum)	no	—	—	dipole_moment, quadrupole_moment, polarizability, polarizability_iso, ionization_energy, electron_affinity, proton_affinity, enthalpy_of_formation, atomization_energy, homo_energy, lumo_energy, homo_lumo_gap, rotational_constant, spectroscopic_constant, heat_capacity_cp, other	not documented
property_label	TEXT	yes	—	—	—	not documented
scalar_value	DOUBLE PRECISION	yes	—	—	—	not documented
scalar_unit	TEXT	yes	—	—	—	not documented
scalar_uncertainty	DOUBLE PRECISION	yes	—	—	—	not documented
vector_json	JSONB	yes	—	—	—	not documented
tensor_json	JSONB	yes	—	—	—	not documented
uncertainty_kind	ObservedUncertaintyKind (enum)	yes	—	—	standard, expanded, combined_standard, combined_expanded	not documented
uncertainty_coverage_factor	DOUBLE PRECISION	yes	—	—	—	not documented
uncertainty_level_of_confidence_pct	DOUBLE PRECISION	yes	—	—	—	not documented
uncertainty_assessor	ObservedUncertaintyAssessor (enum)	yes	—	—	source_author, source_evaluator	not documented
temperature_k	DOUBLE PRECISION	yes	—	—	—	not documented
pressure_bar	DOUBLE PRECISION	yes	—	—	—	not documented
state_basis	ObservedStateBasis (enum)	yes	—	—	ideal_gas, real_gas	not documented
wavelength_nm	DOUBLE PRECISION	yes	—	—	—	not documented
method_note	TEXT	yes	—	—	—	not documented
state_label_raw	TEXT	yes	—	—	—	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
software_release_id	BIGINT	yes	—	software_release.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
source_calculation_id	BIGINT	yes	—	calculation.id	—	not documented
external_source_name	TEXT	yes	—	—	—	not documented
external_source_release	TEXT	yes	—	—	—	not documented
external_source_doi	TEXT	yes	—	—	—	not documented
external_source_url	TEXT	yes	—	—	—	not documented
external_source_record_key	TEXT	yes	—	—	—	not documented
external_source_page_kind	TEXT	yes	—	—	—	not documented
external_source_content_sha256	TEXT	yes	—	—	—	not documented
external_source_parser_name	TEXT	yes	—	—	—	not documented
external_source_parser_version	TEXT	yes	—	—	—	not documented
external_source_record_id	BIGINT	yes	—	external_source_record.id	—	not documented
reference_label	TEXT	yes	—	—	—	not documented
reference_comment	TEXT	yes	—	—	—	not documented
raw_reference_text	TEXT	yes	—	—	—	not documented
raw_payload_json	JSONB	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_molecular_property_observation_mpo_scalar_uncertainty_ge_0: scalar_uncertainty IS NULL OR scalar_uncertainty >= 0
• ck_molecular_property_observation_mpo_scalar_value_has_unit: scalar_value IS NULL OR scalar_unit IS NOT NULL
• ck_molecular_property_observation_mpo_temperature_k_gt_0: temperature_k IS NULL OR temperature_k > 0
• ck_molecular_property_observation_mpo_value_at_least_one: scalar_value IS NOT NULL OR vector_json IS NOT NULL OR tensor_json IS NOT NULL
• ck_molecular_property_observation_mpo_wavelength_nm_gt_0: wavelength_nm IS NULL OR wavelength_nm > 0
• ck_mpo_coverage_factor_only_expanded: uncertainty_coverage_factor IS NULL OR uncertainty_kind IN ('expanded', 'combined_expanded')
• ck_mpo_heat_capacity_cp_requires_temperature: property_kind <> 'heat_capacity_cp' OR temperature_k IS NOT NULL
• ck_mpo_heat_capacity_cp_unit_j_mol_k: property_kind <> 'heat_capacity_cp' OR scalar_unit = 'J/mol/K'
• ck_mpo_pressure_bar_gt_0: pressure_bar IS NULL OR pressure_bar > 0
• ck_mpo_uncertainty_confidence_pct_range: uncertainty_level_of_confidence_pct IS NULL OR (uncertainty_level_of_confidence_pct > 0 AND uncertainty_level_of_confidence_pct <= 100)
• ck_mpo_uncertainty_coverage_factor_ge_1: uncertainty_coverage_factor IS NULL OR uncertainty_coverage_factor >= 1
• ck_mpo_uncertainty_kind_iff_value: property_kind <> 'heat_capacity_cp' OR (scalar_uncertainty IS NULL) = (uncertainty_kind IS NULL)

network_solve

Role: provenance

Purpose: The provenance envelope for one coherent set of k(T,P) on a network.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
network_id	BIGINT	no	—	network.id	—	not documented
kind	NetworkSolveKind (enum)	no	computed	—	computed, reported	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
software_release_id	BIGINT	yes	—	software_release.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
me_method	TEXT	yes	—	—	—	not documented
interpolation_model	TEXT	yes	—	—	—	not documented
grain_size_cm_inv	DOUBLE PRECISION	yes	—	—	—	not documented
grain_count	INTEGER	yes	—	—	—	not documented
emax_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
tmin_k	DOUBLE PRECISION	yes	—	—	—	not documented
tmax_k	DOUBLE PRECISION	yes	—	—	—	not documented
pmin_bar	DOUBLE PRECISION	yes	—	—	—	not documented
pmax_bar	DOUBLE PRECISION	yes	—	—	—	not documented
target_declaration	JSONB	yes	—	—	—	not documented
protocol_declaration	JSONB	yes	—	—	—	not documented
validation_declaration	JSONB	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_network_solve_grain_count_ge_1: grain_count IS NULL OR grain_count >= 1
• ck_network_solve_pmax_bar_gt_0: pmax_bar IS NULL OR pmax_bar > 0
• ck_network_solve_pmin_bar_gt_0: pmin_bar IS NULL OR pmin_bar > 0
• ck_network_solve_pmin_le_pmax: pmin_bar IS NULL OR pmax_bar IS NULL OR pmin_bar <= pmax_bar
• ck_network_solve_protocol_declaration_versioned_object: protocol_declaration IS NULL OR (jsonb_typeof(protocol_declaration) = 'object' AND coalesce(jsonb_typeof(protocol_declaration -> 'version'), '') = 'number')
• ck_network_solve_reported_requires_literature: kind <> 'reported' OR literature_id IS NOT NULL
• ck_network_solve_target_declaration_versioned_object: target_declaration IS NULL OR (jsonb_typeof(target_declaration) = 'object' AND coalesce(jsonb_typeof(target_declaration -> 'version'), '') = 'number')
• ck_network_solve_tmax_k_gt_0: tmax_k IS NULL OR tmax_k > 0
• ck_network_solve_tmin_k_gt_0: tmin_k IS NULL OR tmin_k > 0
• ck_network_solve_tmin_le_tmax: tmin_k IS NULL OR tmax_k IS NULL OR tmin_k <= tmax_k
• ck_network_solve_validation_declaration_versioned_object: validation_declaration IS NULL OR (jsonb_typeof(validation_declaration) = 'object' AND coalesce(jsonb_typeof(validation_declaration -> 'version'), '') = 'number')

workflow_tool_release

Role: provenance

Purpose: Exact provenance for a workflow tool code state.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
workflow_tool_id	BIGINT	no	—	workflow_tool.id	—	not documented
version	TEXT	yes	—	—	—	not documented
git_commit	CHAR(40)	yes	—	—	—	not documented
release_date	DATE	yes	—	—	—	not documented
notes	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Result

applied_group_additivity

Role: result

Purpose: One group-additivity estimation attached to a thermo record.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
thermo_id	BIGINT	no	—	thermo.id	—	not documented
scheme_id	BIGINT	no	—	group_additivity_scheme.id	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

calc_composite_log_check

Role: result

Purpose: What comparing a composite calculation with one attached output log concluded (ADR 0021, P7a).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
artifact_sha256	CHAR(64)	no	—	—	—	not documented
parser_version	SMALLINT	no	—	—	—	not documented
outcome	CompositeLogOutcome (enum)	no	—	—	confirmed, mismatch, method_mismatch, available, unverifiable, absent	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

Check constraints:

• ck_calc_composite_log_check_artifact_sha256_hex: artifact_sha256 ~ '^[0-9a-f]{64}$'
• ck_calc_composite_log_check_parser_version_positive: parser_version >= 1

calc_scf_stability

Role: result

Purpose: SCF wavefunction stability evidence for a calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
status	SCFStabilityStatus (enum)	no	—	—	stable, unstable, stabilized, inconclusive	not documented
lowest_eigenvalue	FLOAT	yes	—	—	—	not documented
instability_count	INTEGER	yes	—	—	—	not documented
instability_type	TEXT	yes	—	—	—	not documented
reoptimized_wavefunction	BOOLEAN	yes	—	—	—	not documented
source_calculation_id	BIGINT	yes	—	calculation.id	—	not documented
source_artifact_id	BIGINT	yes	—	calculation_artifact.id	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Check constraints:

• ck_calc_scf_stability_instability_count_ge_0: instability_count IS NULL OR instability_count >= 0
• ck_calc_scf_stability_stabilized_has_instability: NOT (status = 'stabilized' AND instability_count = 0)
• ck_calc_scf_stability_stable_no_reopt: NOT (status = 'stable' AND reoptimized_wavefunction IS TRUE)

calc_spin_diagnostic

Role: result

Purpose: Parsed spin-contamination <S^2> evidence for a calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
s_squared	FLOAT	no	—	—	—	not documented
s_squared_expected	FLOAT	yes	—	—	—	not documented
s_squared_annihilated	FLOAT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Check constraints:

• ck_calc_spin_diagnostic_s_squared_annihilated_ge_0: s_squared_annihilated IS NULL OR s_squared_annihilated >= 0
• ck_calc_spin_diagnostic_s_squared_expected_ge_0: s_squared_expected IS NULL OR s_squared_expected >= 0
• ck_calc_spin_diagnostic_s_squared_ge_0: s_squared >= 0

calc_wavefunction_diagnostic

Role: result

Purpose: Parsed coupled-cluster / multireference diagnostics for a calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
t1_diagnostic	FLOAT	yes	—	—	—	not documented
d1_diagnostic	FLOAT	yes	—	—	—	not documented
t1_norm	FLOAT	yes	—	—	—	not documented
largest_t2_amplitude	FLOAT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Check constraints:

• ck_calc_wavefunction_diagnostic_d1_diagnostic_ge_0: d1_diagnostic IS NULL OR d1_diagnostic >= 0
• ck_calc_wavefunction_diagnostic_largest_t2_amplitude_ge_0: largest_t2_amplitude IS NULL OR largest_t2_amplitude >= 0
• ck_calc_wavefunction_diagnostic_t1_diagnostic_ge_0: t1_diagnostic IS NULL OR t1_diagnostic >= 0
• ck_calc_wavefunction_diagnostic_t1_norm_ge_0: t1_norm IS NULL OR t1_norm >= 0

transition_state_validation_evidence

Role: result

Purpose: Structured validation result for one TS candidate.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
transition_state_entry_id	BIGINT	no	—	transition_state_entry.id	—	not documented
kind	TEXT	no	—	—	—	not documented
passed	BOOLEAN	no	—	—	—	not documented
rationale	TEXT	no	—	—	—	not documented
reconstruction_calculation_id	BIGINT	yes	—	calculation.id	—	not documented
imaginary_frequency_count	INTEGER	yes	—	—	—	not documented
imaginary_frequency_cm1	FLOAT	yes	—	—	—	not documented
mode_displacement_agrees	BOOLEAN	yes	—	—	—	not documented
reactant_participant_mapping	JSONB	yes	—	—	—	not documented
product_participant_mapping	JSONB	yes	—	—	—	not documented
transition_state_geometry_id	BIGINT	yes	—	geometry.id	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Check constraints:

• ck_transition_state_validation_evidence_imag_count_ge_0: imaginary_frequency_count IS NULL OR imaginary_frequency_count >= 0
• ck_transition_state_validation_evidence_imag_freq_negative: imaginary_frequency_cm1 IS NULL OR (imaginary_frequency_cm1 < 0 AND imaginary_frequency_cm1 > '-Infinity'::float8)
• ck_transition_state_validation_evidence_mapping_irc_only: kind = 'irc' OR (coalesce(jsonb_typeof(reactant_participant_mapping), 'null') = 'null' AND coalesce(jsonb_typeof(product_participant_mapping), 'null') = 'null')
• ck_transition_state_validation_evidence_mapping_names_geometry: (coalesce(jsonb_typeof(reactant_participant_mapping), 'null') = 'null' AND coalesce(jsonb_typeof(product_participant_mapping), 'null') = 'null') OR transition_state_geometry_id IS NOT NULL
• ck_transition_state_validation_evidence_mode_cols_imag_only: kind = 'imaginary_mode' OR (imaginary_frequency_count IS NULL AND imaginary_frequency_cm1 IS NULL AND mode_displacement_agrees IS NULL)
• ck_transition_state_validation_evidence_source_calc_shape: (kind = 'energy_ordering') = (reconstruction_calculation_id IS NULL)
• ck_transition_state_validation_evidence_ts_validation_kind: kind IN ('irc', 'energy_ordering', 'imaginary_mode')

Role not stated on the model

accepted_science_repair

Role: role not stated on the model

Purpose: One declaration: which table, which columns, which revision, and why.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
target_schema	TEXT	no	public	—	—	not documented
target_table	TEXT	no	—	—	—	not documented
declared_columns	TEXT[]	no	—	—	—	not documented
alembic_revision	TEXT	no	—	—	—	not documented
reason	TEXT	no	—	—	—	not documented
declared_by_role	TEXT	no	CURRENT_USER	—	—	not documented
declared_by_login	TEXT	no	SESSION_USER	—	—	not documented
xact_id	BIGINT	no	((pg_current_xact_id())::text)::bigint	—	—	not documented
created_at	TIMESTAMP WITH TIME ZONE	no	clock_timestamp()	—	—	not documented
expires_at	TIMESTAMP WITH TIME ZONE	no	clock_timestamp() + interval '1 hour	—	—	not documented

Check constraints:

• ck_accepted_science_repair_columns_declared: cardinality(declared_columns) > 0 AND array_position(declared_columns, NULL) IS NULL
• ck_accepted_science_repair_expiry_window: expires_at > created_at AND expires_at <= created_at + interval '24 hours'
• ck_accepted_science_repair_reason_nonblank: length(btrim(reason)) > 0
• ck_accepted_science_repair_revision_nonblank: length(btrim(alembic_revision)) > 0
• ck_accepted_science_repair_target_nonblank: length(btrim(target_schema)) > 0 AND length(btrim(target_table)) > 0

accepted_science_repair_change

Role: role not stated on the model

Purpose: One accepted record's view of one row a repair rewrote.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
repair_id	BIGINT	no	—	accepted_science_repair.id	—	not documented
record_type	SubmissionRecordType (enum)	no	—	—	species, species_entry, conformer_group, conformer_observation, reaction, reaction_entry, transition_state, transition_state_entry, calculation, statmech, thermo, kinetics, transport, network, network_solve, applied_energy_correction, artifact, molecular_property_observation	not documented
record_id	BIGINT	no	—	—	—	not documented
target_schema	TEXT	no	—	—	—	not documented
target_table	TEXT	no	—	—	—	not documented
row_identity	JSONB	no	—	—	—	not documented
changed_columns	TEXT[]	no	—	—	—	not documented
before_json	JSONB	no	—	—	—	not documented
after_json	JSONB	no	—	—	—	not documented
recorded_at	TIMESTAMP WITH TIME ZONE	no	clock_timestamp()	—	—	not documented

Check constraints:

• ck_accepted_science_repair_change_columns_changed: cardinality(changed_columns) > 0

api_key

Role: role not stated on the model

Purpose: API keys owned by an :class:AppUser.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
user_id	BIGINT	no	—	app_user.id	—	not documented
key_hash	CHAR(64)	no	—	—	—	not documented
label	TEXT	yes	—	—	—	not documented
last_used_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
revoked_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

app_user

Role: role not stated on the model

Purpose: Application user identity used for curation provenance and auth.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
username	TEXT	no	—	—	—	not documented
email	TEXT	yes	—	—	—	not documented
full_name	TEXT	yes	—	—	—	not documented
affiliation	TEXT	yes	—	—	—	not documented
orcid	CHAR(19)	yes	—	—	—	not documented
password_hash	TEXT	yes	—	—	—	not documented
is_active	BOOLEAN	no	true	—	—	not documented
role	AppUserRole (enum)	no	user	—	user, curator, admin	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

applied_energy_correction

Role: role not stated on the model

Purpose: One energy correction applied to a specific entry.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
target_species_entry_id	BIGINT	yes	—	species_entry.id	—	not documented
target_reaction_entry_id	BIGINT	yes	—	reaction_entry.id	—	not documented
target_transition_state_entry_id	BIGINT	yes	—	transition_state_entry.id	—	not documented
source_conformer_observation_id	BIGINT	yes	—	conformer_observation.id	—	not documented
source_calculation_id	BIGINT	yes	—	calculation.id	—	not documented
scheme_id	BIGINT	yes	—	energy_correction_scheme.id	—	not documented
frequency_scale_factor_id	BIGINT	yes	—	frequency_scale_factor.id	—	not documented
application_role	EnergyCorrectionApplicationRole (enum)	no	—	—	zpe, thermal_correction_energy, thermal_correction_enthalpy, thermal_correction_gibbs, entropy_contribution, bac_total, aec_total, soc_total, atomization_reference_adjustment, composite_delta, custom	not documented
value	DOUBLE PRECISION	no	—	—	—	not documented
value_unit	EnergyUnit (enum)	no	—	—	hartree, kj_mol, kcal_mol	not documented
temperature_k	DOUBLE PRECISION	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Check constraints:

• ck_applied_energy_correction_exactly_one_provenance_source: num_nonnulls(scheme_id, frequency_scale_factor_id) = 1
• ck_applied_energy_correction_exactly_one_target: num_nonnulls(target_species_entry_id, target_reaction_entry_id, target_transition_state_entry_id) = 1
• ck_applied_energy_correction_temperature_k_gt_0: temperature_k IS NULL OR temperature_k > 0

applied_energy_correction_component

Role: role not stated on the model

Purpose: Per-component breakdown of an applied energy correction.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
applied_correction_id	BIGINT	no	—	applied_energy_correction.id	—	not documented
component_kind	AppliedCorrectionComponentKind (enum)	no	—	—	atom, bond, molecular, zpe_scale, soc, other	not documented
key	TEXT	no	—	—	—	not documented
multiplicity	INTEGER	no	1	—	—	not documented
parameter_value	DOUBLE PRECISION	no	—	—	—	not documented
contribution_value	DOUBLE PRECISION	no	—	—	—	not documented

Check constraints:

• ck_applied_energy_correction_component_multiplicity_ge_1: multiplicity >= 1

applied_group_additivity_component

Role: role not stated on the model

Purpose: Per-Benson-group contribution within one applied GA estimation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
applied_group_additivity_id	BIGINT	no	—	applied_group_additivity.id	—	not documented
component_kind	GroupAdditivityComponentKind (enum)	no	—	—	group, ring_correction, gauche_correction, cis_correction, symmetry_correction, other	not documented
group_label	TEXT	no	—	—	—	not documented
count	INTEGER	no	1	—	—	not documented
h298_contribution_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
s298_contribution_j_mol_k	DOUBLE PRECISION	yes	—	—	—	not documented
cp298_contribution_j_mol_k	DOUBLE PRECISION	yes	—	—	—	not documented

Check constraints:

• ck_applied_group_additivity_component_count_ge_1: count >= 1

artifact_integrity_event

Role: role not stated on the model

Purpose: One observation about TCKDB's custody of a stored artifact.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
sha256	CHAR(64)	no	—	—	—	not documented
artifact_id	BIGINT	yes	—	calculation_artifact.id	—	not documented
finding	ArtifactIntegrityFinding (enum)	no	—	—	digest_mismatch, size_mismatch, object_missing, verified	not documented
detected_during	ArtifactIntegrityDetectionContext (enum)	no	—	—	download, verification_sweep, store_dedup_verification, parameter_extraction, archive, reproducibility_verification, reclaim_restore, input_geometry_extraction	not documented
expected_bytes	BIGINT	yes	—	—	—	not documented
observed_sha256	CHAR(64)	yes	—	—	—	not documented
observed_bytes	BIGINT	yes	—	—	—	not documented
object_last_modified_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
object_etag	TEXT	yes	—	—	—	not documented
object_content_length	BIGINT	yes	—	—	—	not documented
artifact_recorded_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
detail	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_artifact_integrity_event_observed_digest_present_iff_read: (finding = 'object_missing' AND observed_sha256 IS NULL) OR (finding <> 'object_missing' AND observed_sha256 IS NOT NULL)
• ck_artifact_integrity_event_observed_sha256_lower_hex: observed_sha256 IS NULL OR observed_sha256 ~ '^[0-9a-f]{64}$'
• ck_artifact_integrity_event_sha256_lower_hex: sha256 ~ '^[0-9a-f]{64}$'
• ck_artifact_integrity_event_verified_requires_matching_digest: finding <> 'verified' OR observed_sha256 = sha256

artifact_storage_capacity_event

Role: role not stated on the model

Purpose: One observation about the object store's capacity to accept a write.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
observation	ArtifactStorageCapacityObservation (enum)	no	—	—	refused, accepted, capacity_report, operator_clear	not documented
observed_bytes	BIGINT	yes	—	—	—	not documented
s3_code	TEXT	yes	—	—	—	not documented
detail	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Check constraints:

• ck_artifact_storage_capacity_event_bytes_match_observation: (observation <> 'operator_clear' OR observed_bytes IS NULL) AND (observation <> 'capacity_report' OR observed_bytes IS NOT NULL) AND (observation <> 'accepted' OR observed_bytes IS NOT NULL)
• ck_artifact_storage_capacity_event_s3_code_only_on_refused: observation = 'refused' OR s3_code IS NULL

author

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
given_name	TEXT	yes	—	—	—	not documented
family_name	TEXT	no	—	—	—	not documented
full_name	TEXT	no	—	—	—	not documented
orcid	CHAR(19)	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

calc_composite_result

Role: role not stated on the model

Purpose: The energy of a composite calculation (ADR 0021), 1:1 with calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
assembly	CompositeAssembly (enum)	no	—	—	program_run, assembled	not documented
electronic_energy_hartree	FLOAT	yes	—	—	—	electronic_energy_hartree -- ZPE-free, with every term of the recipe included (the empirical terms of a named method among them). It is the number a correction layer (AEC, BAC) is applied to.
e0_hartree	FLOAT	yes	—	—	—	e0_hartree -- the 0 K energy including the recipe's own scaled zero-point energy (Gaussian's CBS-QB3 (0 K)).
recipe_zpe_hartree	FLOAT	yes	—	—	—	recipe_zpe_hartree -- the zero-point energy the recipe added, after its own scale factor.

Check constraints:

• ck_calc_composite_result_e0_finite: e0_hartree IS NULL OR (e0_hartree > '-Infinity'::float8 AND e0_hartree < 'Infinity'::float8)
• ck_calc_composite_result_electronic_energy_finite: electronic_energy_hartree IS NULL OR (electronic_energy_hartree > '-Infinity'::float8 AND electronic_energy_hartree < 'Infinity'::float8)
• ck_calc_composite_result_recipe_zpe_non_negative_finite: recipe_zpe_hartree IS NULL OR (recipe_zpe_hartree >= 0 AND recipe_zpe_hartree < 'Infinity'::float8)

calc_composite_term

Role: role not stated on the model

Purpose: One term of a composite energy's breakdown (optional).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
term_position	SMALLINT	no	—	—	—	not documented
value_hartree	FLOAT	no	—	—	—	not documented

Check constraints:

• ck_calc_composite_term_term_position_non_negative: term_position >= 0
• ck_calc_composite_term_value_finite: value_hartree > '-Infinity'::float8 AND value_hartree < 'Infinity'::float8

calc_freq_mode

Role: role not stated on the model

Purpose: One vibrational mode parsed from a frequency calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
mode_index	INTEGER	no	—	—	—	not documented
frequency_cm1	FLOAT	no	—	—	—	not documented
is_imaginary	BOOLEAN	no	—	—	—	not documented
reduced_mass_amu	FLOAT	yes	—	—	—	not documented
force_constant_mdyne_angstrom	FLOAT	yes	—	—	—	not documented
ir_intensity_km_mol	FLOAT	yes	—	—	—	not documented
raman_activity	FLOAT	yes	—	—	—	not documented
symmetry_label	TEXT	yes	—	—	—	not documented
imaginary_disposition	ImaginaryModeDisposition (enum)	yes	—	—	rigid_body_residue, torsion, ring_pucker, intermolecular, symmetry_breaking, unassigned	not documented
note	TEXT	yes	—	—	—	not documented

Check constraints:

• ck_calc_freq_mode_frequency_sign_matches_is_imaginary: (is_imaginary AND frequency_cm1 < 0) OR (NOT is_imaginary AND frequency_cm1 >= 0)
• ck_calc_freq_mode_imaginary_disposition_requires_imaginary_mode: imaginary_disposition IS NULL OR is_imaginary
• ck_calc_freq_mode_ir_intensity_km_mol_ge_0: ir_intensity_km_mol IS NULL OR ir_intensity_km_mol >= 0
• ck_calc_freq_mode_mode_index_ge_1: mode_index >= 1
• ck_calc_freq_mode_reduced_mass_amu_gt_0: reduced_mass_amu IS NULL OR reduced_mass_amu > 0

calc_freq_result

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
n_imag	INTEGER	yes	—	—	—	not documented
imag_freq_cm1	FLOAT	yes	—	—	—	not documented
zpe_hartree	FLOAT	yes	—	—	—	not documented
zpe_uncertainty_hartree	FLOAT	yes	—	—	—	not documented
reaction_coordinate_mode_index	INTEGER	yes	—	—	—	not documented
imaginary_mode_tau_cm1	FLOAT	yes	—	—	—	not documented
imaginary_mode_tau_basis	TEXT	yes	—	—	—	not documented
imaginary_mode_structural_flag	BOOLEAN	yes	—	—	—	not documented

Check constraints:

• ck_calc_freq_result_imaginary_mode_tau_basis_known: imaginary_mode_tau_basis IS NULL OR imaginary_mode_tau_basis IN ('analytic_tight', 'analytic_default', 'finite_difference_gradient', 'finite_difference_energy', 'protocol_not_recorded', 'assumed_analytic_default', 'assumed_finite_difference_gradient', 'assumed_finite_difference_energy')

calc_geometry_validation

Role: role not stated on the model

Purpose: Evidence that a calculation's output geometry preserves the intended molecular identity.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
input_geometry_id	BIGINT	yes	—	geometry.id	—	not documented
output_geometry_id	BIGINT	yes	—	geometry.id	—	not documented
species_smiles	TEXT	no	—	—	—	not documented
is_isomorphic	BOOLEAN	no	—	—	—	not documented
rmsd	FLOAT	yes	—	—	—	not documented
atom_mapping	JSONB	yes	—	—	—	not documented
n_mappings	INTEGER	yes	—	—	—	not documented
validation_status	ValidationStatus (enum)	no	—	—	passed, warning, fail	not documented
validation_reason	TEXT	yes	—	—	—	not documented
rmsd_warning_threshold	FLOAT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

calc_hessian

Role: role not stated on the model

Purpose: Cartesian second-derivative (Hessian) matrix for a calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
geometry_id	BIGINT	no	—	geometry.id	—	not documented
natoms	INTEGER	no	—	—	—	not documented
lower_triangle_hartree_bohr2	FLOAT[]	no	—	—	—	not documented
source	HessianSource (enum)	no	—	—	parsed_fchk, parsed_hess, parsed_log, uploaded, derived	not documented
parser_name	TEXT	yes	—	—	—	not documented
parser_version	TEXT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Check constraints:

• ck_calc_hessian_hessian_lower_triangle_cardinality: cardinality(lower_triangle_hartree_bohr2) = (3 * natoms) * (3 * natoms + 1) / 2
• ck_calc_hessian_hessian_natoms_ge_1: natoms >= 1

calc_irc_point

Role: role not stated on the model

Purpose: One sampled point on an IRC path.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
point_index	INTEGER	no	—	—	—	not documented
direction	IRCDirection (enum)	yes	—	—	forward, reverse, both	not documented
is_ts	BOOLEAN	no	False	—	—	not documented
reaction_coordinate	FLOAT	yes	—	—	—	not documented
electronic_energy_hartree	FLOAT	yes	—	—	—	not documented
relative_energy_kj_mol	FLOAT	yes	—	—	—	not documented
max_gradient	FLOAT	yes	—	—	—	not documented
rms_gradient	FLOAT	yes	—	—	—	not documented
geometry_id	BIGINT	yes	—	geometry.id	—	not documented
note	TEXT	yes	—	—	—	not documented

Check constraints:

• ck_calc_irc_point_point_index_ge_0: point_index >= 0

calc_irc_result

Role: role not stated on the model

Purpose: IRC-level metadata for an IRC calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
direction	IRCDirection (enum)	yes	—	—	forward, reverse, both	not documented
has_forward	BOOLEAN	yes	—	—	—	not documented
has_reverse	BOOLEAN	yes	—	—	—	not documented
ts_point_index	INTEGER	yes	—	—	—	not documented
point_count	INTEGER	yes	—	—	—	not documented
zero_energy_reference_hartree	FLOAT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented

Check constraints:

• ck_calc_irc_result_point_count_ge_0: point_count IS NULL OR point_count >= 0

calc_opt_result

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
converged	BOOLEAN	yes	—	—	—	not documented
n_steps	INTEGER	yes	—	—	—	not documented
final_energy_hartree	FLOAT	yes	—	—	—	not documented

Check constraints:

• ck_calc_opt_result_n_steps_ge_0: n_steps IS NULL OR n_steps >= 0

calc_path_search_point

Role: role not stated on the model

Purpose: One sampled point on a path-search calculation's reaction path.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
point_index	INTEGER	no	—	—	—	not documented
electronic_energy_hartree	FLOAT	yes	—	—	—	not documented
relative_energy_kj_mol	FLOAT	yes	—	—	—	not documented
path_coordinate	FLOAT	yes	—	—	—	not documented
max_force	FLOAT	yes	—	—	—	not documented
rms_force	FLOAT	yes	—	—	—	not documented
max_gradient	FLOAT	yes	—	—	—	not documented
rms_gradient	FLOAT	yes	—	—	—	not documented
is_ts_guess	BOOLEAN	no	False	—	—	not documented
is_climbing_image	BOOLEAN	no	False	—	—	not documented
geometry_id	BIGINT	yes	—	geometry.id	—	not documented
note	TEXT	yes	—	—	—	not documented

Check constraints:

• ck_calc_path_search_point_point_index_ge_0: point_index >= 0

calc_path_search_result

Role: role not stated on the model

Purpose: Path-search-level metadata for a calculation that explored a reaction path between or from molecular endpoints.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
method	PathSearchMethod (enum)	no	—	—	neb, gsm, growing_string, freezing_string, other	not documented
is_double_ended	BOOLEAN	yes	—	—	—	not documented
converged	BOOLEAN	yes	—	—	—	not documented
n_points	INTEGER	yes	—	—	—	not documented
selected_ts_point_index	INTEGER	yes	—	—	—	not documented
climbing_image_index	INTEGER	yes	—	—	—	not documented
source_endpoint_count	INTEGER	yes	—	—	—	not documented
zero_energy_reference_hartree	FLOAT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented

Check constraints:

• ck_calc_path_search_result_climbing_image_index_ge_0: climbing_image_index IS NULL OR climbing_image_index >= 0
• ck_calc_path_search_result_n_points_ge_1: n_points IS NULL OR n_points >= 1
• ck_calc_path_search_result_selected_ts_point_index_ge_0: selected_ts_point_index IS NULL OR selected_ts_point_index >= 0
• ck_calc_path_search_result_source_endpoint_count_ge_1: source_endpoint_count IS NULL OR source_endpoint_count >= 1

calc_scan_coordinate

Role: role not stated on the model

Purpose: Definition of one scanned internal coordinate.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
coordinate_index	INTEGER	no	—	—	—	not documented
coordinate_kind	ScanCoordinateKind (enum)	no	—	—	bond, angle, dihedral, improper	not documented
atom1_index	INTEGER	no	—	—	—	not documented
atom2_index	INTEGER	no	—	—	—	not documented
atom3_index	INTEGER	yes	—	—	—	not documented
atom4_index	INTEGER	yes	—	—	—	not documented
step_count	INTEGER	yes	—	—	—	not documented
step_size	FLOAT	yes	—	—	—	not documented
start_value	FLOAT	yes	—	—	—	not documented
end_value	FLOAT	yes	—	—	—	not documented
value_unit	CoordinateUnit (enum)	yes	—	—	angstrom, degree	not documented
resolution_degrees	INTEGER	yes	—	—	—	not documented
symmetry_number	SMALLINT	yes	—	—	—	not documented

Check constraints:

• ck_calc_scan_coordinate_atom1_index_ge_1: atom1_index >= 1
• ck_calc_scan_coordinate_atom2_index_ge_1: atom2_index >= 1
• ck_calc_scan_coordinate_atom3_index_ge_1: atom3_index IS NULL OR atom3_index >= 1
• ck_calc_scan_coordinate_atom4_index_ge_1: atom4_index IS NULL OR atom4_index >= 1
• ck_calc_scan_coordinate_coordinate_arity_matches_kind: CASE coordinate_kind WHEN 'bond' THEN atom3_index IS NULL AND atom4_index IS NULL WHEN 'angle' THEN atom3_index IS NOT NULL AND atom4_index IS NULL ELSE atom3_index IS NOT NULL AND atom4_index IS NOT NULL END
• ck_calc_scan_coordinate_coordinate_index_ge_1: coordinate_index >= 1
• ck_calc_scan_coordinate_resolution_degrees_ge_1: resolution_degrees IS NULL OR resolution_degrees >= 1
• ck_calc_scan_coordinate_step_count_ge_1: step_count IS NULL OR step_count >= 1
• ck_calc_scan_coordinate_symmetry_number_ge_1: symmetry_number IS NULL OR symmetry_number >= 1

calc_scan_point

Role: role not stated on the model

Purpose: One sampled point on a scan surface.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
point_index	INTEGER	no	—	—	—	not documented
electronic_energy_hartree	FLOAT	yes	—	—	—	not documented
relative_energy_kj_mol	FLOAT	yes	—	—	—	not documented
geometry_id	BIGINT	yes	—	geometry.id	—	not documented
note	TEXT	yes	—	—	—	not documented

Check constraints:

• ck_calc_scan_point_point_index_ge_1: point_index >= 1

calc_scan_point_coordinate_value

Role: role not stated on the model

Purpose: Coordinate values for one sampled scan point.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calc_scan_coordinate.calculation_id	—	not documented
point_index	INTEGER	no	—	calc_scan_point.point_index	—	not documented
coordinate_index	INTEGER	no	—	calc_scan_coordinate.coordinate_index	—	not documented
coordinate_value	FLOAT	no	—	—	—	not documented
value_unit	CoordinateUnit (enum)	yes	—	—	angstrom, degree	not documented

Check constraints:

• ck_calc_scan_point_coordinate_value_coordinate_index_ge_1: coordinate_index >= 1
• ck_calc_scan_point_coordinate_value_point_index_ge_1: point_index >= 1

calc_scan_result

Role: role not stated on the model

Purpose: Scan-level metadata for a scan calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
dimension	INTEGER	no	—	—	—	not documented
is_relaxed	BOOLEAN	yes	—	—	—	not documented
zero_energy_reference_hartree	FLOAT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented

Check constraints:

• ck_calc_scan_result_dimension_ge_1: dimension >= 1

calc_sp_energy_component

Role: role not stated on the model

Purpose: One deposited part of a single point's electronic energy (ADR 0021).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
component	EnergyComponentKind (enum)	no	—	—	total, reference, correlation, triples, dboc, scalar_relativistic, correlation_excluding_triples	not documented
value_hartree	FLOAT	no	—	—	—	not documented

Check constraints:

• ck_calc_sp_energy_component_component_not_derived: component::text <> 'correlation_excluding_triples'
• ck_calc_sp_energy_component_value_hartree_finite: value_hartree > '-Infinity'::float8 AND value_hartree < 'Infinity'::float8

calc_sp_result

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
electronic_energy_hartree	FLOAT	yes	—	—	—	not documented
electronic_energy_uncertainty_hartree	FLOAT	yes	—	—	—	not documented

calculation

Role: role not stated on the model

Purpose: Computational record with one scientific owner and an optional observation anchor.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
type	CalculationType (enum)	no	—	—	opt, freq, sp, irc, scan, path_search, conf, composite	not documented
quality	CalculationQuality (enum)	no	raw	—	raw, curated, rejected	not documented
species_entry_id	BIGINT	yes	—	species_entry.id	—	not documented
transition_state_entry_id	BIGINT	yes	—	transition_state_entry.id	—	not documented
software_release_id	BIGINT	yes	—	software_release.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
lot_id	BIGINT	yes	—	level_of_theory.id	—	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
execution_environment_manifest_id	BIGINT	yes	—	execution_environment_manifest.id	—	not documented
conformer_observation_id	BIGINT	yes	—	conformer_observation.id	—	not documented
parameters_json	JSONB	yes	—	—	—	not documented
parameters_parser_name	TEXT	yes	—	—	—	not documented
parameters_parser_version	TEXT	yes	—	—	—	not documented
parameters_extracted_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
software_reconciliation_status	SoftwareReconciliationStatus (enum)	yes	—	—	matched, enriched, mismatch, declared_only, parsed_only	not documented
observed_software_banner	TEXT	yes	—	—	—	not documented
declared_software_banner	TEXT	yes	—	—	—	not documented
actual_protocol_declaration	JSONB	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_calculation_actual_protocol_declaration_versioned_object: actual_protocol_declaration IS NULL OR (jsonb_typeof(actual_protocol_declaration) = 'object' AND coalesce(jsonb_typeof(actual_protocol_declaration -> 'version'), '') = 'number')
• ck_calculation_one_owner: ( transition_state_entry_id IS NOT NULL AND species_entry_id IS NULL ) OR ( transition_state_entry_id IS NULL AND species_entry_id IS NOT NULL )

calculation_artifact

Role: role not stated on the model

Purpose: Append-only artifact metadata: bytes-on-S3 plus minimal upload context.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
calculation_id	BIGINT	no	—	calculation.id	—	not documented
kind	ArtifactKind (enum)	no	—	—	input, output_log, checkpoint, formatted_checkpoint, hessian, ancillary	not documented
uri	TEXT	no	—	—	—	not documented
sha256	CHAR(64)	no	—	—	—	not documented
bytes	BIGINT	no	—	—	—	not documented
filename	TEXT	no	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_calculation_artifact_bytes_gt_0: bytes > 0
• ck_calculation_artifact_sha256_lower_hex: sha256 ~ '^[0-9a-f]{64}$'

calculation_constraint

Role: role not stated on the model

Purpose: Geometric constraint applied to a calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
constraint_index	INTEGER	no	—	—	—	not documented
constraint_kind	ConstraintKind (enum)	no	—	—	cartesian_atom, bond, angle, dihedral, improper	not documented
atom1_index	INTEGER	no	—	—	—	not documented
atom2_index	INTEGER	yes	—	—	—	not documented
atom3_index	INTEGER	yes	—	—	—	not documented
atom4_index	INTEGER	yes	—	—	—	not documented
target_value	FLOAT	yes	—	—	—	not documented

Check constraints:

• ck_calculation_constraint_atom1_index_ge_1: atom1_index >= 1
• ck_calculation_constraint_atom2_index_ge_1: atom2_index IS NULL OR atom2_index >= 1
• ck_calculation_constraint_atom3_index_ge_1: atom3_index IS NULL OR atom3_index >= 1
• ck_calculation_constraint_atom4_index_ge_1: atom4_index IS NULL OR atom4_index >= 1
• ck_calculation_constraint_constraint_arity_matches_kind: CASE constraint_kind WHEN 'cartesian_atom' THEN atom2_index IS NULL AND atom3_index IS NULL AND atom4_index IS NULL WHEN 'bond' THEN atom2_index IS NOT NULL AND atom3_index IS NULL AND atom4_index IS NULL WHEN 'angle' THEN atom2_index IS NOT NULL AND atom3_index IS NOT NULL AND atom4_index IS NULL ELSE atom2_index IS NOT NULL AND atom3_index IS NOT NULL AND atom4_index IS NOT NULL END
• ck_calculation_constraint_constraint_index_ge_1: constraint_index >= 1

calculation_dependency

Role: role not stated on the model

Purpose: Directed dependency edge between two calculations.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
parent_calculation_id	BIGINT	no	—	calculation.id	—	not documented
child_calculation_id	BIGINT	no	—	calculation.id	—	not documented
dependency_role	CalculationDependencyRole (enum)	no	—	—	optimized_from, freq_on, single_point_on, arkane_source, irc_start, irc_followup, scan_parent, composite_input	not documented

Check constraints:

• ck_calculation_dependency_not_self: parent_calculation_id <> child_calculation_id

calculation_input_geometry

Role: role not stated on the model

Purpose: Ordered input-geometry link table for a calculation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
geometry_id	BIGINT	no	—	geometry.id	—	not documented
input_order	INTEGER	no	1	—	—	not documented
source	CalculationInputGeometrySource (enum)	no	deposited	—	deposited, extracted_from_artifact	not documented

Check constraints:

• ck_calculation_input_geometry_input_order_ge_1: input_order >= 1

calculation_output_geometry

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
calculation_id	BIGINT	no	—	calculation.id	—	not documented
geometry_id	BIGINT	no	—	geometry.id	—	not documented
output_order	INTEGER	no	1	—	—	not documented
role	CalculationGeometryRole (enum)	yes	—	—	final, initial, scan_point, irc_forward, irc_reverse, path_search_point	not documented

Check constraints:

• ck_calculation_output_geometry_output_order_ge_1: output_order >= 1

calculation_parameter_vocab

Role: role not stated on the model

Purpose: Ontology seed for canonical parameter keys.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
canonical_key	TEXT	no	—	—	—	not documented
description	TEXT	yes	—	—	—	not documented
expected_value_type	TEXT	yes	—	—	—	not documented
affects_scientific_result	BOOLEAN	yes	—	—	—	not documented
affects_numerics	BOOLEAN	yes	—	—	—	not documented
affects_resources	BOOLEAN	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

chem_reaction

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
stoichiometry_hash	CHAR(64)	yes	—	—	—	not documented
reversible	BOOLEAN	no	—	—	—	not documented
reaction_family_id	BIGINT	yes	—	reaction_family.id	—	not documented
reaction_family_raw	TEXT	yes	—	—	—	not documented
reaction_family_source_note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_chem_reaction_reaction_family_raw_requires_source_note: reaction_family_raw IS NULL OR reaction_family_source_note IS NOT NULL

dataset_release

Role: role not stated on the model

Purpose: A citable dataset release.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
tag	VARCHAR(64)	no	—	—	—	not documented
title	TEXT	no	—	—	—	not documented
description	TEXT	yes	—	—	—	not documented
status	DatasetReleaseStatus (enum)	no	draft	—	draft, published, withdrawn	not documented
curation_policy_id	BIGINT	no	—	curation_policy.id	—	not documented
data_license	VARCHAR(64)	no	—	—	—	not documented
code_license	VARCHAR(64)	no	—	—	—	not documented
citation_text	TEXT	no	—	—	—	not documented
doi	VARCHAR(128)	yes	—	—	—	not documented
contact	TEXT	no	—	—	—	not documented
changelog_entry	TEXT	yes	—	—	—	not documented
published_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
withdrawn_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
withdrawn_reason	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_dataset_release_citation_nonblank: length(btrim(citation_text)) > 0
• ck_dataset_release_code_license_nonblank: length(btrim(code_license)) > 0
• ck_dataset_release_contact_nonblank: length(btrim(contact)) > 0
• ck_dataset_release_data_license_nonblank: length(btrim(data_license)) > 0
• ck_dataset_release_published_at_matches_status: (status = 'draft' AND published_at IS NULL) OR (status IN ('published', 'withdrawn') AND published_at IS NOT NULL)
• ck_dataset_release_tag_nonblank: length(btrim(tag)) > 0
• ck_dataset_release_title_nonblank: length(btrim(title)) > 0
• ck_dataset_release_withdrawn_has_reason: (status <> 'withdrawn') OR (withdrawn_at IS NOT NULL AND length(btrim(coalesce(withdrawn_reason, ''))) > 0)

energy_correction_scheme

Role: role not stated on the model

Purpose: Reusable energy-correction parameter set.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
kind	EnergyCorrectionSchemeKind (enum)	no	—	—	atom_energy, atom_hf, atom_thermal, soc, bac_petersson, bac_melius, isodesmic, other	not documented
name	TEXT	no	—	—	—	not documented
level_of_theory_id	BIGINT	yes	—	level_of_theory.id	—	not documented
frequency_level_of_theory_id	BIGINT	yes	—	level_of_theory.id	—	not documented
source_literature_id	BIGINT	yes	—	literature.id	—	not documented
software_release_id	BIGINT	yes	—	software_release.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
data_revision	TEXT	yes	—	—	—	not documented
atom_params_applied_as	AtomParamApplication (enum)	yes	—	—	subtracted, added	not documented
units	EnergyUnit (enum)	yes	—	—	hartree, kj_mol, kcal_mol	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

energy_correction_scheme_atom_param

Role: role not stated on the model

Purpose: Element-keyed scalar parameter within a correction scheme.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
scheme_id	BIGINT	no	—	energy_correction_scheme.id	—	not documented
element	TEXT	no	—	—	—	not documented
value	DOUBLE PRECISION	no	—	—	—	not documented

energy_correction_scheme_bond_param

Role: role not stated on the model

Purpose: Bond-type keyed scalar parameter within a correction scheme.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
scheme_id	BIGINT	no	—	energy_correction_scheme.id	—	not documented
bond_key	TEXT	no	—	—	—	not documented
value	DOUBLE PRECISION	no	—	—	—	not documented

energy_correction_scheme_component_param

Role: role not stated on the model

Purpose: Multi-component parameter within a correction scheme.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
scheme_id	BIGINT	no	—	energy_correction_scheme.id	—	not documented
component_kind	MeliusBacComponentKind (enum)	no	—	—	atom_corr, bond_corr_length, bond_corr_neighbor, mol_corr	not documented
key	TEXT	no	—	—	—	not documented
value	DOUBLE PRECISION	no	—	—	—	not documented

execution_environment_manifest

Role: role not stated on the model

Purpose: A normalized, immutable manifest whose SHA-256 identifies its exact closure.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
schema_name	VARCHAR(64)	no	—	—	—	not documented
schema_version	INTEGER	no	—	—	—	not documented
content_digest	VARCHAR(71)	no	—	—	—	not documented
runtime_kind	VARCHAR(32)	no	—	—	—	not documented
runtime_locator	TEXT	no	—	—	—	not documented
executable_locator	TEXT	no	—	—	—	not documented
software_release_id	BIGINT	no	—	software_release.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
closure_json	JSONB	no	—	—	—	not documented
canonical_json	JSONB	no	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

Check constraints:

• ck_execution_environment_manifest_canonical_json_object: jsonb_typeof(canonical_json) = 'object'
• ck_execution_environment_manifest_closure_json_array: jsonb_typeof(closure_json) = 'array'
• ck_execution_environment_manifest_content_digest_sha256: content_digest ~ '^sha256:[0-9a-f]{64}$'
• ck_execution_environment_manifest_schema_version_positive: schema_version >= 1

external_source

Role: role not stated on the model

Purpose: One external database/collection a custody record can cite.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
source_name	TEXT	no	—	—	—	not documented
source_release	TEXT	no	—	—	—	not documented
source_database_doi	TEXT	yes	—	—	—	not documented
citation_text	TEXT	yes	—	—	—	not documented
terms_url	TEXT	yes	—	—	—	not documented
terms_text	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

frequency_scale_factor

Role: role not stated on the model

Purpose: Immutable registry row for one frequency scale factor definition.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
level_of_theory_id	BIGINT	no	—	level_of_theory.id	—	not documented
software_release_id	BIGINT	yes	—	software_release.id	—	not documented
scale_kind	FrequencyScaleKind (enum)	no	—	—	fundamental, zpe, enthalpy, entropy, heat_capacity	not documented
value	DOUBLE PRECISION	no	—	—	—	not documented
source_literature_id	BIGINT	yes	—	literature.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_frequency_scale_factor_value_gt_0: value > 0

geometry

Role: role not stated on the model

Purpose: Stores a reusable molecular geometry and its serialized XYZ form.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
natoms	INTEGER	no	—	—	—	not documented
geom_hash	CHAR(64)	no	—	—	—	not documented
xyz_text	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_geometry_natoms_ge_1: natoms >= 1

geometry_atom

Role: role not stated on the model

Purpose: Stores per-atom coordinates for a geometry row.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
geometry_id	BIGINT	no	—	geometry.id	—	not documented
atom_index	INTEGER	no	—	—	—	not documented
element	CHAR(2)	no	—	—	—	not documented
x	FLOAT	no	—	—	—	not documented
y	FLOAT	no	—	—	—	not documented
z	FLOAT	no	—	—	—	not documented
isotope_mass_number	SMALLINT	yes	—	—	—	not documented

Check constraints:

• ck_geometry_atom_atom_index_ge_1: atom_index >= 1
• ck_geometry_atom_element_canonical: btrim(element) ~ '^[A-Z][a-z]?$'
• ck_geometry_atom_isotope_mass_number_ge_1: isotope_mass_number IS NULL OR isotope_mass_number >= 1

group_additivity_scheme

Role: role not stated on the model

Purpose: Reusable description of a group-additivity library / estimator.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
name	TEXT	no	—	—	—	not documented
version	TEXT	yes	—	—	—	not documented
description	TEXT	yes	—	—	—	not documented
source_literature_id	BIGINT	yes	—	literature.id	—	not documented
code_commit	TEXT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

idempotency_record

Role: role not stated on the model

Purpose: Server-side retry-safety record for a successful keyed write.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
user_id	BIGINT	no	—	app_user.id	—	not documented
request_method	VARCHAR(8)	no	—	—	—	not documented
endpoint	TEXT	no	—	—	—	not documented
idempotency_key	VARCHAR(200)	no	—	—	—	not documented
payload_hash	CHAR(64)	no	—	—	—	not documented
status_code	INTEGER	no	—	—	—	not documented
response_body_json	JSONB	no	—	—	—	not documented
expires_at	TIMESTAMP WITHOUT TIME ZONE	no	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

kinetics

Role: role not stated on the model

Purpose: Kinetics records attached to a reaction entry.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
reaction_entry_id	BIGINT	no	—	reaction_entry.id	—	not documented
scientific_origin	ScientificOriginKind (enum)	no	—	—	computed, experimental, estimated	not documented
model_kind	KineticsModelKind (enum)	no	modified_arrhenius	—	arrhenius, modified_arrhenius, multi_arrhenius, lindemann, troe, sri, plog, chebyshev	not documented
direction	KineticsDirection (enum)	yes	—	—	forward, reverse, net	not documented
is_third_body	BOOLEAN	no	false	—	—	not documented
determination_id	BIGINT	yes	—	kinetics_determination.id	—	not documented
representation_role	KineticsRepresentationRole (enum)	yes	—	—	complete, additive_component	not documented
applicability_declaration	JSONB	yes	—	—	—	not documented
protocol_declaration	JSONB	yes	—	—	—	not documented
energy_level_of_theory_id	BIGINT	yes	—	level_of_theory.id	—	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
software_release_id	BIGINT	yes	—	software_release.id	—	not documented
network_kinetics_id	BIGINT	yes	—	network_kinetics.id	—	not documented
a	DOUBLE PRECISION	yes	—	—	—	not documented
a_units	ArrheniusAUnits (enum)	yes	—	—	per_s, cm3_mol_s, cm3_molecule_s, m3_mol_s, cm6_mol2_s, cm6_molecule2_s, m6_mol2_s	not documented
n	DOUBLE PRECISION	yes	—	—	—	not documented
t0_k	DOUBLE PRECISION	no	1	—	—	not documented
ea_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
a_uncertainty	DOUBLE PRECISION	yes	—	—	—	not documented
a_uncertainty_kind	KineticsUncertaintyKind (enum)	yes	—	—	additive, multiplicative	not documented
n_uncertainty	DOUBLE PRECISION	yes	—	—	—	not documented
ea_uncertainty_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
tmin_k	DOUBLE PRECISION	yes	—	—	—	not documented
tmax_k	DOUBLE PRECISION	yes	—	—	—	not documented
degeneracy	DOUBLE PRECISION	yes	—	—	—	not documented
degeneracy_convention	KineticsDegeneracyConvention (enum)	no	unknown	—	already_applied, not_applied, unknown	not documented
tunneling_model	TunnelingModel (enum)	yes	—	—	none, wigner, eckart, sct, other	not documented
pressure_context	PressureContext (enum)	yes	—	—	high_p_limit, apparent_at_pressure, pressure_dependent	not documented
pressure_bar	DOUBLE PRECISION	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_kinetics_a_uncertainty_kind_required_with_value: (a_uncertainty IS NULL) = (a_uncertainty_kind IS NULL)
• ck_kinetics_a_uncertainty_multiplicative_ge_1: a_uncertainty_kind <> 'multiplicative' OR a_uncertainty >= 1.0
• ck_kinetics_apparent_pressure_requires_pressure_bar: pressure_context <> 'apparent_at_pressure' OR pressure_bar IS NOT NULL
• ck_kinetics_applicability_declaration_versioned_object: applicability_declaration IS NULL OR (jsonb_typeof(applicability_declaration) = 'object' AND coalesce(jsonb_typeof(applicability_declaration -> 'version'), '') = 'number')
• ck_kinetics_degeneracy_finite_positive: degeneracy IS NULL OR (degeneracy > 0 AND degeneracy < 'Infinity'::double precision)
• ck_kinetics_determination_iff_role: (determination_id IS NULL) = (representation_role IS NULL)
• ck_kinetics_pressure_bar_gt_0: pressure_bar IS NULL OR pressure_bar > 0
• ck_kinetics_protocol_declaration_versioned_object: protocol_declaration IS NULL OR (jsonb_typeof(protocol_declaration) = 'object' AND coalesce(jsonb_typeof(protocol_declaration -> 'version'), '') = 'number')
• ck_kinetics_t0_k_finite_positive: t0_k > 0 AND t0_k <= 10000
• ck_kinetics_tmax_k_gt_0: tmax_k IS NULL OR tmax_k > 0
• ck_kinetics_tmin_k_gt_0: tmin_k IS NULL OR tmin_k > 0
• ck_kinetics_tmin_le_tmax: tmin_k IS NULL OR tmax_k IS NULL OR tmin_k <= tmax_k

kinetics_arrhenius_entry

Role: role not stated on the model

Purpose: One modified-Arrhenius term of a sum-of-Arrhenius rate (DR-0036).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
kinetics_id	BIGINT	no	—	kinetics.id	—	not documented
entry_index	INTEGER	no	—	—	—	not documented
a	DOUBLE PRECISION	no	—	—	—	not documented
a_units	ArrheniusAUnits (enum)	yes	—	—	per_s, cm3_mol_s, cm3_molecule_s, m3_mol_s, cm6_mol2_s, cm6_molecule2_s, m6_mol2_s	not documented
n	DOUBLE PRECISION	yes	—	—	—	not documented
ea_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented

Check constraints:

• ck_kinetics_arrhenius_entry_arrhenius_entry_index_ge_1: entry_index >= 1

kinetics_chebyshev

Role: role not stated on the model

Purpose: Chebyshev-polynomial k(T,P) surface for a kinetics record.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
kinetics_id	BIGINT	no	—	kinetics.id	—	not documented
n_temperature	SMALLINT	no	—	—	—	not documented
n_pressure	SMALLINT	no	—	—	—	not documented
tmin_k	DOUBLE PRECISION	yes	—	—	—	not documented
tmax_k	DOUBLE PRECISION	yes	—	—	—	not documented
pmin_bar	DOUBLE PRECISION	yes	—	—	—	not documented
pmax_bar	DOUBLE PRECISION	yes	—	—	—	not documented
coefficients	JSONB	no	—	—	—	not documented

Check constraints:

• ck_kinetics_chebyshev_cheb_n_pressure_ge_1: n_pressure >= 1
• ck_kinetics_chebyshev_cheb_n_temperature_ge_1: n_temperature >= 1

kinetics_determination

Role: role not stated on the model

Purpose: One complete determination of a rate: what several kinetics records are fits of.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
reaction_entry_id	BIGINT	no	—	reaction_entry.id	—	not documented
direction	KineticsDirection (enum)	no	—	—	forward, reverse, net	not documented
target_kind	KineticsDeterminationTargetKind (enum)	no	—	—	whole_reaction, resolved_channel	not documented
target_transition_state_entry_id	BIGINT	yes	—	transition_state_entry.id	—	not documented
target_network_channel_id	BIGINT	yes	—	network_channel.id	—	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
determination_key	TEXT	no	—	—	—	not documented
identity_hash	VARCHAR(64)	no	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_kinetics_determination_identity_hash_sha256_hex: identity_hash ~ '^[0-9a-f]{64}$'
• ck_kinetics_determination_key_bounded: length(btrim(determination_key)) > 0 AND length(determination_key) <= 128
• ck_kinetics_determination_source_required: literature_id IS NOT NULL OR workflow_tool_release_id IS NOT NULL
• ck_kinetics_determination_target_matches_kind: (target_kind = 'whole_reaction' AND target_transition_state_entry_id IS NULL AND target_network_channel_id IS NULL) OR (target_kind = 'resolved_channel' AND num_nonnulls(target_transition_state_entry_id, target_network_channel_id) = 1)

kinetics_falloff

Role: role not stated on the model

Purpose: Pressure-dependent falloff parameters for a kinetics record (DR-0032).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
kinetics_id	BIGINT	no	—	kinetics.id	—	not documented
low_a	DOUBLE PRECISION	no	—	—	—	not documented
low_a_units	ArrheniusAUnits (enum)	yes	—	—	per_s, cm3_mol_s, cm3_molecule_s, m3_mol_s, cm6_mol2_s, cm6_molecule2_s, m6_mol2_s	not documented
low_n	DOUBLE PRECISION	yes	—	—	—	not documented
low_ea_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
troe_alpha	DOUBLE PRECISION	yes	—	—	—	not documented
troe_t3	DOUBLE PRECISION	yes	—	—	—	not documented
troe_t1	DOUBLE PRECISION	yes	—	—	—	not documented
troe_t2	DOUBLE PRECISION	yes	—	—	—	not documented
sri_a	DOUBLE PRECISION	yes	—	—	—	not documented
sri_b	DOUBLE PRECISION	yes	—	—	—	not documented
sri_c	DOUBLE PRECISION	yes	—	—	—	not documented
sri_d	DOUBLE PRECISION	yes	—	—	—	not documented
sri_e	DOUBLE PRECISION	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented

kinetics_interpretation_assignment

Role: role not stated on the model

Purpose: Exact statistical-mechanics/conformer interpretation used for a rate role.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
kinetics_id	BIGINT	no	—	kinetics.id	—	not documented
subject_key	TEXT	no	—	—	—	not documented
role	TEXT	no	—	—	—	not documented
statmech_id	BIGINT	no	—	statmech.id	—	not documented
conformer_selection_id	BIGINT	yes	—	conformer_selection.id	—	not documented
transition_state_entry_id	BIGINT	yes	—	transition_state_entry.id	—	not documented
ensemble_policy	KineticsEnsemblePolicy (enum)	no	—	—	single_structure, lowest_energy_conformer, boltzmann_weighted_conformers, multi_structural_torsional, other	not documented
standard_state_convention	KineticsStandardStateConvention (enum)	no	—	—	ideal_gas_1_bar, ideal_gas_1_atm, concentration_1_mol_cm3, concentration_1_mol_l, other	not documented
degeneracy_interpretation	KineticsDegeneracyInterpretation (enum)	no	—	—	external_symmetry_number, reaction_path_degeneracy, symmetry_number_and_path_degeneracy, no_symmetry_treatment, other	not documented
convention_note	TEXT	yes	—	—	—	not documented

Check constraints:

• ck_kinetics_interpretation_assignment_other_note: (ensemble_policy <> 'other' AND standard_state_convention <> 'other' AND degeneracy_interpretation <> 'other') OR convention_note IS NOT NULL
• ck_kinetics_interpretation_assignment_subject_shape: (role = 'transition_state' AND subject_key = 'transition_state' AND transition_state_entry_id IS NOT NULL AND conformer_selection_id IS NULL) OR (role IN ('reactant', 'product') AND subject_key ~ ('^' || role || ':[0-9]+$') AND transition_state_entry_id IS NULL)

kinetics_plog

Role: role not stated on the model

Purpose: A single pressure entry of a PLOG (logarithmic-interpolation) rate.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
kinetics_id	BIGINT	no	—	kinetics.id	—	not documented
entry_index	INTEGER	no	—	—	—	not documented
pressure_bar	DOUBLE PRECISION	no	—	—	—	not documented
a	DOUBLE PRECISION	no	—	—	—	not documented
a_units	ArrheniusAUnits (enum)	yes	—	—	per_s, cm3_mol_s, cm3_molecule_s, m3_mol_s, cm6_mol2_s, cm6_molecule2_s, m6_mol2_s	not documented
n	DOUBLE PRECISION	yes	—	—	—	not documented
ea_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented

Check constraints:

• ck_kinetics_plog_plog_entry_index_ge_1: entry_index >= 1
• ck_kinetics_plog_plog_pressure_bar_gt_0: pressure_bar > 0

kinetics_source_calculation

Role: role not stated on the model

Purpose: Links kinetics records to supporting calculations by role.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
kinetics_id	BIGINT	no	—	kinetics.id	—	not documented
calculation_id	BIGINT	no	—	calculation.id	—	not documented
role	KineticsCalculationRole (enum)	no	—	—	reactant_energy, product_energy, ts_energy, freq, irc, master_equation, fit_source	not documented

kinetics_tunneling_application

Role: role not stated on the model

Purpose: Typed reproducibility evidence for a tunneling correction applied to a rate.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
kinetics_id	BIGINT	no	—	kinetics.id	—	not documented
model	TEXT	no	—	—	—	not documented
model_identifier	TEXT	yes	—	—	—	not documented
transition_state_entry_id	BIGINT	no	—	transition_state_entry.id	—	not documented
source_calculation_id	BIGINT	yes	—	calculation.id	—	not documented
imaginary_frequency_cm1	DOUBLE PRECISION	yes	—	—	—	not documented
frequency_sign_convention	TEXT	no	negative_imaginary_cm1	—	—	not documented
reactant_energy_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
product_energy_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
forward_barrier_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
reverse_barrier_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
energy_zero_convention	EnergyZeroConvention (enum)	yes	—	—	lowest_state, entrance_channel, separated_reactants, absolute, other	not documented
energy_correction_convention	EnergyCorrectionConvention (enum)	yes	—	—	electronic_only, electronic_plus_zpe, atom_and_bond_corrected, thermal_enthalpy_298k, other	not documented
convention_note	TEXT	yes	—	—	—	not documented
result_artifact_id	BIGINT	yes	—	calculation_artifact.id	—	not documented
sct_path_integral_artifact_id	BIGINT	yes	—	calculation_artifact.id	—	not documented

Check constraints:

• ck_kinetics_tunneling_application_imaginary_negative: imaginary_frequency_cm1 IS NULL OR imaginary_frequency_cm1 < 0
• ck_kinetics_tunneling_application_model_enum: model IN ('none', 'wigner', 'eckart', 'sct', 'other')
• ck_kinetics_tunneling_application_other_note: (energy_zero_convention IS DISTINCT FROM 'other' AND energy_correction_convention IS DISTINCT FROM 'other') OR convention_note IS NOT NULL
• ck_kinetics_tunneling_application_other_replayable: model <> 'other' OR (model_identifier IS NOT NULL AND result_artifact_id IS NOT NULL)

level_of_theory_composite

Role: role not stated on the model

Purpose: Binds a level of theory to the composite scheme its energy names.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
level_of_theory_id	BIGINT	no	—	level_of_theory.id	—	not documented
scheme_id	BIGINT	no	—	composite_scheme.id	—	not documented
binding_source	CompositeBindingSource (enum)	no	—	—	named_method_catalogue, declared	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

literature

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
kind	LiteratureKind (enum)	no	—	—	article, book, thesis, report, dataset, webpage	not documented
title	TEXT	no	—	—	—	not documented
journal	TEXT	yes	—	—	—	not documented
year	INTEGER	yes	—	—	—	not documented
volume	TEXT	yes	—	—	—	not documented
issue	TEXT	yes	—	—	—	not documented
pages	TEXT	yes	—	—	—	not documented
doi	TEXT	yes	—	—	—	not documented
isbn	TEXT	yes	—	—	—	not documented
url	TEXT	yes	—	—	—	not documented
publisher	TEXT	yes	—	—	—	not documented
institution	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

literature_author

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
literature_id	BIGINT	no	—	literature.id	—	not documented
author_id	BIGINT	no	—	author.id	—	not documented
author_order	INTEGER	no	—	—	—	not documented

machine_review_curator_task

Role: role not stated on the model

Purpose: One human to-do about one finding on one record in one submission.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
submission_id	BIGINT	no	—	submission.id	—	not documented
record_type	SubmissionRecordType (enum)	no	—	—	species, species_entry, conformer_group, conformer_observation, reaction, reaction_entry, transition_state, transition_state_entry, calculation, statmech, thermo, kinetics, transport, network, network_solve, applied_energy_correction, artifact, molecular_property_observation	record_type + record_id use the same generic record-addressing as :class:~app.db.models.submission.SubmissionRecordLink and :class:~app.db.models.record_review.RecordReview. record_id is the raw internal id; acceptable because this table is admin/curator-private and is never serialised onto a public response (spec §3).
record_id	BIGINT	no	—	—	—	record_type + record_id use the same generic record-addressing as :class:~app.db.models.submission.SubmissionRecordLink and :class:~app.db.models.record_review.RecordReview. record_id is the raw internal id; acceptable because this table is admin/curator-private and is never serialised onto a public response (spec §3).
finding_fingerprint	VARCHAR(64)	no	—	—	—	not documented
workflow_state	MachineReviewCuratorTaskState (enum)	no	untriaged	—	untriaged, needs_curator_review, in_curator_review, resolved_no_action, resolved_human_reviewed, dismissed_machine_finding	not documented
machine_review_status	MachineReviewStatus (enum)	no	—	—	not_run, machine_screened_pass, machine_screened_warning, machine_screened_needs_attention, machine_review_failed	machine_review_status / highest_severity / findings_count are a denormalised advisory snapshot for cheap queue ranking/filtering — never authoritative (spec §3).
highest_severity	MachineReviewSeverity (enum)	no	—	—	info, warning, critical	machine_review_status / highest_severity / findings_count are a denormalised advisory snapshot for cheap queue ranking/filtering — never authoritative (spec §3).
findings_count	INTEGER	no	1	—	—	machine_review_status / highest_severity / findings_count are a denormalised advisory snapshot for cheap queue ranking/filtering — never authoritative (spec §3).
source_audit_event_id	BIGINT	yes	—	submission_audit_event.id	—	not documented
assigned_to	BIGINT	yes	—	app_user.id	—	not documented
updated_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
resolved_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
resolved_by	BIGINT	yes	—	app_user.id	—	not documented
resolution_note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

Check constraints:

• ck_machine_review_curator_task_findings_count_positive: findings_count >= 1
• ck_machine_review_curator_task_resolution_consistency: (workflow_state IN ('resolved_no_action', 'resolved_human_reviewed', 'dismissed_machine_finding')) = (resolved_at IS NOT NULL AND resolved_by IS NOT NULL AND resolution_note IS NOT NULL)

network

Role: role not stated on the model

Purpose: Reaction network metadata.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
name	TEXT	yes	—	—	—	not documented
description	TEXT	yes	—	—	—	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
software_release_id	BIGINT	yes	—	software_release.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

network_channel

Role: role not stated on the model

Purpose: A directed phenomenological channel between two network states.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
network_id	BIGINT	no	—	network.id	—	not documented
source_state_id	BIGINT	no	—	network_state.id	—	not documented
sink_state_id	BIGINT	no	—	network_state.id	—	not documented
kind	NetworkChannelKind (enum)	no	—	—	isomerization, association, dissociation, stabilization, exchange	not documented
mechanism	NetworkChannelMechanism (enum)	no	elementary	—	elementary, well_skipping	not documented
channel_key	TEXT	no	—	—	—	not documented

Check constraints:

• ck_network_channel_source_ne_sink: source_state_id <> sink_state_id

network_kinetics

Role: role not stated on the model

Purpose: One fitted phenomenological k(T,P) for a channel from a specific solve.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
channel_id	BIGINT	no	—	network_channel.id	—	not documented
solve_id	BIGINT	no	—	network_kinetics_determination.solve_id	—	not documented
model_kind	NetworkKineticsModelKind (enum)	no	—	—	chebyshev, plog, tabulated	not documented
tmin_k	DOUBLE PRECISION	yes	—	—	—	not documented
tmax_k	DOUBLE PRECISION	yes	—	—	—	not documented
pmin_bar	DOUBLE PRECISION	yes	—	—	—	not documented
pmax_bar	DOUBLE PRECISION	yes	—	—	—	not documented
rate_units	ArrheniusAUnits (enum)	yes	—	—	per_s, cm3_mol_s, cm3_molecule_s, m3_mol_s, cm6_mol2_s, cm6_molecule2_s, m6_mol2_s	not documented
pressure_units	PressureUnit (enum)	yes	—	—	bar, atm	not documented
temperature_units	TemperatureUnit (enum)	yes	—	—	kelvin	not documented
stores_log10_k	BOOLEAN	yes	—	—	—	not documented
determination_id	BIGINT	yes	—	network_kinetics_determination.id	—	not documented
representation_role	NetworkRepresentationRole (enum)	yes	—	—	complete, additive_component, overlapping_contribution	not documented
representation_declaration	JSONB	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_network_kinetics_determination_iff_representation: (determination_id IS NULL) = (representation_declaration IS NULL)
• ck_network_kinetics_determination_iff_role: (determination_id IS NULL) = (representation_role IS NULL)
• ck_network_kinetics_pmax_bar_gt_0: pmax_bar IS NULL OR pmax_bar > 0
• ck_network_kinetics_pmin_bar_gt_0: pmin_bar IS NULL OR pmin_bar > 0
• ck_network_kinetics_pmin_le_pmax: pmin_bar IS NULL OR pmax_bar IS NULL OR pmin_bar <= pmax_bar
• ck_network_kinetics_representation_declaration_versioned_object: representation_declaration IS NULL OR (jsonb_typeof(representation_declaration) = 'object' AND coalesce(jsonb_typeof(representation_declaration -> 'version'), '') = 'number' AND coalesce(jsonb_typeof(representation_declaration -> 'key'), '') = 'string')
• ck_network_kinetics_tmax_k_gt_0: tmax_k IS NULL OR tmax_k > 0
• ck_network_kinetics_tmin_k_gt_0: tmin_k IS NULL OR tmin_k > 0
• ck_network_kinetics_tmin_le_tmax: tmin_k IS NULL OR tmax_k IS NULL OR tmin_k <= tmax_k

network_kinetics_chebyshev

Role: role not stated on the model

Purpose: Chebyshev polynomial coefficients for a network kinetics record.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
network_kinetics_id	BIGINT	no	—	network_kinetics.id	—	not documented
n_temperature	SMALLINT	no	—	—	—	not documented
n_pressure	SMALLINT	no	—	—	—	not documented
coefficients	JSONB	no	—	—	—	not documented

Check constraints:

• ck_network_kinetics_chebyshev_n_pressure_ge_1: n_pressure >= 1
• ck_network_kinetics_chebyshev_n_temperature_ge_1: n_temperature >= 1

network_kinetics_determination

Role: role not stated on the model

Purpose: One complete determination of one channel's coefficient within one solve.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
solve_id	BIGINT	no	—	network_solve.id	—	not documented
channel_id	BIGINT	no	—	network_channel.id	—	not documented
determination_key	TEXT	no	—	—	—	not documented
observable_declaration	JSONB	no	—	—	—	not documented
identity_hash	VARCHAR(64)	no	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_network_kinetics_determination_identity_hash_sha256_hex: identity_hash ~ '^[0-9a-f]{64}$'
• ck_network_kinetics_determination_key_bounded: length(btrim(determination_key)) > 0 AND length(determination_key) <= 128
• ck_network_kinetics_determination_observable_versioned_object: jsonb_typeof(observable_declaration) = 'object' AND coalesce(jsonb_typeof(observable_declaration -> 'version'), '') = 'number'

network_kinetics_plog

Role: role not stated on the model

Purpose: One PLOG entry: Arrhenius parameters at a discrete pressure.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
network_kinetics_id	BIGINT	no	—	network_kinetics.id	—	not documented
pressure_bar	DOUBLE PRECISION	no	—	—	—	not documented
entry_index	SMALLINT	no	1	—	—	not documented
a	DOUBLE PRECISION	no	—	—	—	not documented
a_units	ArrheniusAUnits (enum)	yes	—	—	per_s, cm3_mol_s, cm3_molecule_s, m3_mol_s, cm6_mol2_s, cm6_molecule2_s, m6_mol2_s	not documented
n	DOUBLE PRECISION	no	—	—	—	not documented
ea_kj_mol	DOUBLE PRECISION	no	—	—	—	not documented

Check constraints:

• ck_network_kinetics_plog_entry_index_ge_1: entry_index >= 1
• ck_network_kinetics_plog_pressure_bar_gt_0: pressure_bar > 0

network_kinetics_point

Role: role not stated on the model

Purpose: One tabulated k(T,P) data point.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
network_kinetics_id	BIGINT	no	—	network_kinetics.id	—	not documented
temperature_k	DOUBLE PRECISION	no	—	—	—	not documented
pressure_bar	DOUBLE PRECISION	no	—	—	—	not documented
rate_value	DOUBLE PRECISION	no	—	—	—	not documented

Check constraints:

• ck_network_kinetics_point_pressure_bar_gt_0: pressure_bar > 0
• ck_network_kinetics_point_temperature_k_gt_0: temperature_k > 0

network_reaction

Role: role not stated on the model

Purpose: Links a network to a reaction entry.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
network_id	BIGINT	no	—	network.id	—	not documented
reaction_entry_id	BIGINT	no	—	reaction_entry.id	—	not documented

network_solve_bath_gas

Role: role not stated on the model

Purpose: Bath gas composition for one network solve.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
solve_id	BIGINT	no	—	network_solve.id	—	not documented
species_entry_id	BIGINT	no	—	species_entry.id	—	not documented
mole_fraction	DOUBLE PRECISION	no	—	—	—	not documented

Check constraints:

• ck_network_solve_bath_gas_mole_fraction_range: mole_fraction > 0 AND mole_fraction <= 1

network_solve_channel_barrier

Role: role not stated on the model

Purpose: Solve input barrier for one explicitly identified microscopic path.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
solve_id	BIGINT	no	—	network_solve.id	—	not documented
channel_id	BIGINT	no	—	network_channel.id	—	not documented
reaction_entry_id	BIGINT	no	—	reaction_entry.id	—	not documented
transition_state_entry_id	BIGINT	no	—	transition_state_entry.id	—	not documented
forward_barrier_kj_mol	DOUBLE PRECISION	no	—	—	—	not documented
reverse_barrier_kj_mol	DOUBLE PRECISION	no	—	—	—	not documented
energy_zero_convention	EnergyZeroConvention (enum)	no	—	—	lowest_state, entrance_channel, separated_reactants, absolute, other	not documented
correction_convention	EnergyCorrectionConvention (enum)	no	—	—	electronic_only, electronic_plus_zpe, atom_and_bond_corrected, thermal_enthalpy_298k, other	not documented
convention_note	TEXT	yes	—	—	—	not documented
source_calculation_id	BIGINT	yes	—	calculation.id	—	not documented

Check constraints:

• ck_network_solve_channel_barrier_barriers_finite: forward_barrier_kj_mol <> 'NaN'::double precision AND reverse_barrier_kj_mol <> 'NaN'::double precision
• ck_network_solve_channel_barrier_other_note: (energy_zero_convention <> 'other' AND correction_convention <> 'other') OR convention_note IS NOT NULL

network_solve_energy_transfer

Role: role not stated on the model

Purpose: Energy transfer model parameters for one network solve.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
solve_id	BIGINT	no	—	network_solve.id	—	not documented
scope	NetworkEnergyTransferScope (enum)	no	per_well	—	per_well, network_wide	not documented
state_id	BIGINT	yes	—	network_state.id	—	not documented
collider_species_entry_id	BIGINT	yes	—	species_entry.id	—	not documented
model	TEXT	yes	—	—	—	not documented
alpha0_cm_inv	DOUBLE PRECISION	yes	—	—	—	not documented
t_exponent	DOUBLE PRECISION	yes	—	—	—	not documented
t_ref_k	DOUBLE PRECISION	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented

Check constraints:

• ck_network_solve_energy_transfer_scope_columns_agree: (scope = 'per_well' AND state_id IS NOT NULL AND collider_species_entry_id IS NOT NULL) OR (scope = 'network_wide' AND state_id IS NULL AND collider_species_entry_id IS NULL)

network_solve_source_calculation

Role: role not stated on the model

Purpose: Links a network solve to supporting calculations by role.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
solve_id	BIGINT	no	—	network_solve.id	—	not documented
calculation_id	BIGINT	no	—	calculation.id	—	not documented
role	NetworkSolveCalculationRole (enum)	no	—	—	well_energy, barrier_energy, well_freq, barrier_freq, master_equation_run, fit_source	not documented

network_solve_state_energy

Role: role not stated on the model

Purpose: Solve-specific state energy with an explicit zero/correction convention.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
solve_id	BIGINT	no	—	network_solve.id	—	not documented
state_id	BIGINT	no	—	network_state.id	—	not documented
energy_kj_mol	DOUBLE PRECISION	no	—	—	—	not documented
energy_zero_convention	EnergyZeroConvention (enum)	no	—	—	lowest_state, entrance_channel, separated_reactants, absolute, other	not documented
correction_convention	EnergyCorrectionConvention (enum)	no	—	—	electronic_only, electronic_plus_zpe, atom_and_bond_corrected, thermal_enthalpy_298k, other	not documented
convention_note	TEXT	yes	—	—	—	not documented
source_calculation_id	BIGINT	yes	—	calculation.id	—	not documented
source_sum_comparison	TEXT	yes	—	—	—	not documented
source_sum_not_compared_reason	TEXT	yes	—	—	—	not documented
energy_precision_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
zpe_scale_factor	DOUBLE PRECISION	yes	—	—	—	not documented

Check constraints:

• ck_network_solve_state_energy_energy_precision_positive: energy_precision_kj_mol IS NULL OR (energy_precision_kj_mol > 0 AND energy_precision_kj_mol < 'Infinity'::float8)
• ck_network_solve_state_energy_other_note: (energy_zero_convention <> 'other' AND correction_convention <> 'other') OR convention_note IS NOT NULL
• ck_network_solve_state_energy_sum_comparison: source_sum_comparison IS NULL OR source_sum_comparison IN ('agrees', 'not_compared')
• ck_network_solve_state_energy_sum_reason_shape: (source_sum_comparison IS NOT DISTINCT FROM 'not_compared') = (source_sum_not_compared_reason IS NOT NULL)
• ck_network_solve_state_energy_sum_reason_token: source_sum_not_compared_reason IS NULL OR source_sum_not_compared_reason IN ('no_source_stated', 'sources_incomplete', 'convention_not_summable', 'energy_zero_not_comparable', 'stored_energy_not_stated', 'zpe_not_in_source', 'no_second_state_on_the_same_zero', 'stated_precision_unknown', 'zpe_not_stated', 'geometry_not_paired', 'zpe_scaling_unstated')
• ck_network_solve_state_energy_zpe_scale_factor_positive: zpe_scale_factor IS NULL OR (zpe_scale_factor > 0 AND zpe_scale_factor < 'Infinity'::float8)

network_solve_state_energy_source

Role: role not stated on the model

Purpose: The calculation one participant of a state contributes to its energy (#678).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
solve_id	BIGINT	no	—	network_solve_state_energy.solve_id	—	not documented
state_id	BIGINT	no	—	network_solve_state_energy.state_id	—	not documented
species_entry_id	BIGINT	no	—	network_state_participant.species_entry_id	—	not documented
calculation_id	BIGINT	no	—	calculation.id	—	not documented
zpe_calculation_id	BIGINT	yes	—	calculation.id	—	not documented

network_species

Role: role not stated on the model

Purpose: Links a network to a species entry with a role.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
network_id	BIGINT	no	—	network.id	—	not documented
species_entry_id	BIGINT	no	—	species_entry.id	—	not documented
role	NetworkSpeciesRole (enum)	no	—	—	well, reactant, product, bath_gas	not documented

network_state

Role: role not stated on the model

Purpose: A macroscopic state in a reaction network (well or bimolecular channel).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
network_id	BIGINT	no	—	network.id	—	not documented
kind	NetworkStateKind (enum)	no	—	—	well, bimolecular, termolecular	not documented
composition_hash	CHAR(64)	no	—	—	—	not documented
label	TEXT	yes	—	—	—	not documented

network_state_participant

Role: role not stated on the model

Purpose: Species composition of a network state.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
state_id	BIGINT	no	—	network_state.id	—	not documented
species_entry_id	BIGINT	no	—	species_entry.id	—	not documented
stoichiometry	SMALLINT	no	1	—	—	not documented

Check constraints:

• ck_network_state_participant_stoichiometry_ge_1: stoichiometry >= 1

reaction_atom_map

Role: role not stated on the model

Purpose: One depositor-supplied atom correspondence for one micro reaction.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
reaction_entry_id	BIGINT	no	—	reaction_entry.id	—	not documented
transition_state_entry_id	BIGINT	no	—	transition_state_entry.id	—	not documented
transition_state_geometry_id	BIGINT	no	—	geometry.id	—	not documented
source	AtomMapSource (enum)	no	—	—	declared, inferred	not documented
equivalent_map_count	INTEGER	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Check constraints:

• ck_reaction_atom_map_equivalent_map_count_ge_1: equivalent_map_count IS NULL OR equivalent_map_count >= 1
• ck_reaction_atom_map_inferred_requires_note: source <> 'inferred' OR (note IS NOT NULL AND btrim(note) <> '')

reaction_atom_map_pair

Role: role not stated on the model

Purpose: One atom of one participant identified with one transition-state atom.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
atom_map_id	BIGINT	no	—	reaction_atom_map.id	—	not documented
side	ReactionRole (enum)	no	—	reaction_entry_structure_participant.role	reactant, product	not documented
structure_participant_id	BIGINT	no	—	reaction_entry_structure_participant.id	—	not documented
geometry_id	BIGINT	no	—	geometry_atom.geometry_id	—	not documented
atom_index	INTEGER	no	—	geometry_atom.atom_index	—	not documented
transition_state_geometry_id	BIGINT	no	—	geometry_atom.geometry_id	—	not documented
ts_atom_index	INTEGER	no	—	geometry_atom.atom_index	—	not documented
element	CHAR(2)	no	—	geometry_atom.element	—	not documented
ts_element	CHAR(2)	no	—	geometry_atom.element	—	not documented

Check constraints:

• ck_reaction_atom_map_pair_atom_index_ge_1: atom_index >= 1
• ck_reaction_atom_map_pair_element_canonical: btrim(element) ~ '^[A-Z][a-z]?$'
• ck_reaction_atom_map_pair_element_matches: element = ts_element
• ck_reaction_atom_map_pair_ts_atom_index_ge_1: ts_atom_index >= 1
• ck_reaction_atom_map_pair_ts_element_canonical: btrim(ts_element) ~ '^[A-Z][a-z]?$'

reaction_entry

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
reaction_id	BIGINT	no	—	chem_reaction.id	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

reaction_entry_structure_participant

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
reaction_entry_id	BIGINT	no	—	reaction_entry.id	—	not documented
species_entry_id	BIGINT	no	—	species_entry.id	—	not documented
role	ReactionRole (enum)	no	—	—	reactant, product	not documented
participant_index	INTEGER	no	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Check constraints:

• ck_reaction_entry_structure_participant_participant_index_ge_1: participant_index >= 1

reaction_family

Role: role not stated on the model

Purpose: not documented

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
name	TEXT	no	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

record_machine_review

Role: role not stated on the model

Purpose: One persisted machine-review pass over one scientific record (append-only).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
record_type	SubmissionRecordType (enum)	no	—	—	species, species_entry, conformer_group, conformer_observation, reaction, reaction_entry, transition_state, transition_state_entry, calculation, statmech, thermo, kinetics, transport, network, network_solve, applied_energy_correction, artifact, molecular_property_observation	not documented
record_id	BIGINT	no	—	—	—	not documented
status	MachineReviewStatus (enum)	no	—	—	not_run, machine_screened_pass, machine_screened_warning, machine_screened_needs_attention, machine_review_failed	not documented
curator_priority	VARCHAR(16)	yes	—	—	—	not documented
summary	TEXT	yes	—	—	—	not documented
findings_json	JSONB	no	[]'::jsonb	—	—	not documented
model	VARCHAR(128)	yes	—	—	—	not documented
provider	VARCHAR(128)	yes	—	—	—	not documented
context_hash	VARCHAR(64)	no	—	—	—	not documented
context_schema_version	INTEGER	no	—	—	—	not documented
prompt_name	VARCHAR(128)	no	—	—	—	not documented
prompt_version	INTEGER	no	—	—	—	not documented
rubric_name	VARCHAR(128)	no	—	—	—	not documented
rubric_version	INTEGER	no	—	—	—	not documented
source_submission_id	BIGINT	yes	—	submission.id	—	not documented
source_audit_event_id	BIGINT	yes	—	submission_audit_event.id	—	not documented
reviewed_at	TIMESTAMP WITHOUT TIME ZONE	no	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

Check constraints:

• ck_record_machine_review_context_hash_len: char_length(context_hash) = 64
• ck_record_machine_review_findings_json_is_array: jsonb_typeof(findings_json) = 'array'
• ck_record_machine_review_versions_in_range: context_schema_version >= 1 AND prompt_version >= 0 AND rubric_version >= 0

record_reproducibility_assessment

Role: role not stated on the model

Purpose: One immutable, versioned assessor claim about reproducibility.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
record_type	SubmissionRecordType (enum)	no	—	—	species, species_entry, conformer_group, conformer_observation, reaction, reaction_entry, transition_state, transition_state_entry, calculation, statmech, thermo, kinetics, transport, network, network_solve, applied_energy_correction, artifact, molecular_property_observation	not documented
record_id	BIGINT	no	—	—	—	not documented
grade	ReproducibilityGrade (enum)	no	—	—	insufficient, described, auditable, rerunnable	not documented
rubric_name	VARCHAR(128)	no	—	—	—	not documented
rubric_version	INTEGER	no	—	—	—	not documented
context_hash	VARCHAR(64)	no	—	—	—	not documented
context_json	JSONB	no	—	—	—	not documented
passed_json	JSONB	no	[]'::jsonb	—	—	not documented
missing_json	JSONB	no	[]'::jsonb	—	—	not documented
warnings_json	JSONB	no	[]'::jsonb	—	—	not documented
assessor_kind	ReproducibilityAssessorKind (enum)	no	—	—	system, curator	not documented
assessor_user_id	BIGINT	yes	—	app_user.id	—	not documented
source_submission_id	BIGINT	yes	—	submission.id	—	not documented
assessed_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_record_reproducibility_assessment_assessor_user_consistent: (assessor_kind = 'system' AND assessor_user_id IS NULL) OR (assessor_kind = 'curator' AND assessor_user_id IS NOT NULL)
• ck_record_reproducibility_assessment_context_hash_lower_hex: context_hash ~ '^[0-9a-f]{64}$'
• ck_record_reproducibility_assessment_context_json_is_object: jsonb_typeof(context_json) = 'object'
• ck_record_reproducibility_assessment_missing_json_is_array: jsonb_typeof(missing_json) = 'array'
• ck_record_reproducibility_assessment_passed_json_is_array: jsonb_typeof(passed_json) = 'array'
• ck_record_reproducibility_assessment_rubric_version_nonneg: rubric_version >= 0
• ck_record_reproducibility_assessment_warnings_json_is_array: jsonb_typeof(warnings_json) = 'array'

record_review

Role: role not stated on the model

Purpose: Current review/trust state for one scientific record.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
record_type	SubmissionRecordType (enum)	no	—	—	species, species_entry, conformer_group, conformer_observation, reaction, reaction_entry, transition_state, transition_state_entry, calculation, statmech, thermo, kinetics, transport, network, network_solve, applied_energy_correction, artifact, molecular_property_observation	not documented
record_id	BIGINT	no	—	—	—	not documented
status	RecordReviewStatus (enum)	no	not_reviewed	—	not_reviewed, under_review, approved, rejected, deprecated	not documented
submission_id	BIGINT	yes	—	submission.id	—	not documented
reviewed_by	BIGINT	yes	—	app_user.id	—	not documented
reviewed_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
first_approved_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented

Check constraints:

• ck_record_review_record_review_approved_has_first_approval: status <> 'approved' OR first_approved_at IS NOT NULL
• ck_record_review_record_review_terminal_requires_reviewer: (status NOT IN ('approved', 'rejected', 'deprecated')) OR (reviewed_by IS NOT NULL AND reviewed_at IS NOT NULL)

record_review_event

Role: role not stated on the model

Purpose: Append-only history event for one :class:RecordReview row.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
record_review_id	BIGINT	no	—	record_review.id	—	not documented
event_kind	RecordReviewEventKind (enum)	no	—	—	created, status_change	not documented
from_status	RecordReviewStatus (enum)	yes	—	—	not_reviewed, under_review, approved, rejected, deprecated	not documented
to_status	RecordReviewStatus (enum)	yes	—	—	not_reviewed, under_review, approved, rejected, deprecated	not documented
actor_user_id	BIGINT	yes	—	app_user.id	—	not documented
reason	TEXT	yes	—	—	—	not documented
details_json	JSONB	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

release_artifact

Role: role not stated on the model

Purpose: One checksummed file belonging to a :class:ReleaseManifest.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
release_manifest_id	BIGINT	no	—	release_manifest.id	—	not documented
kind	ReleaseArtifactKind (enum)	no	—	—	selected_records, candidate_records, review_history, selection_ledger	not documented
path	VARCHAR(255)	no	—	—	—	not documented
media_type	VARCHAR(128)	no	—	—	—	not documented
content	BYTEA	no	—	—	—	not documented
sha256	VARCHAR(64)	no	—	—	—	not documented
byte_count	BIGINT	no	—	—	—	not documented
record_count	BIGINT	no	—	—	—	not documented

Check constraints:

• ck_release_artifact_byte_count_nonneg: byte_count >= 0
• ck_release_artifact_path_nonblank: length(btrim(path)) > 0
• ck_release_artifact_record_count_nonneg: record_count >= 0
• ck_release_artifact_sha256_hex: sha256 ~ '^[0-9a-f]{64}$'

release_selection

Role: role not stated on the model

Purpose: One attributed, append-only selection of a candidate record.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
dataset_release_id	BIGINT	no	—	dataset_release.id	—	not documented
curation_policy_id	BIGINT	no	—	curation_policy.id	—	not documented
record_type	SubmissionRecordType (enum)	no	—	—	species, species_entry, conformer_group, conformer_observation, reaction, reaction_entry, transition_state, transition_state_entry, calculation, statmech, thermo, kinetics, transport, network, network_solve, applied_energy_correction, artifact, molecular_property_observation	not documented
record_id	BIGINT	no	—	—	—	not documented
subject_type	SubmissionRecordType (enum)	no	—	—	species, species_entry, conformer_group, conformer_observation, reaction, reaction_entry, transition_state, transition_state_entry, calculation, statmech, thermo, kinetics, transport, network, network_solve, applied_energy_correction, artifact, molecular_property_observation	not documented
subject_id	BIGINT	no	—	—	—	not documented
action	ReleaseSelectionAction (enum)	no	select	—	select, supersede, withdraw	not documented
supersedes_selection_id	BIGINT	yes	—	release_selection.id	—	supersedes_selection_id is UNIQUE, so a selection can be replaced at most once and the supersession chain stays linear and auditable, exactly as scientific_record_supersession does.
rationale	TEXT	no	—	—	—	not documented
selected_by	BIGINT	no	—	app_user.id	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_release_selection_no_self_supersession: supersedes_selection_id IS NULL OR supersedes_selection_id <> id
• ck_release_selection_rationale_nonblank: length(btrim(rationale)) > 0
• ck_release_selection_selectable_record_type: record_type IN ('kinetics', 'network_solve', 'statmech', 'thermo', 'transition_state_entry', 'transport')
• ck_release_selection_supersession_matches_action: (action = 'select' AND supersedes_selection_id IS NULL) OR (action IN ('supersede', 'withdraw') AND supersedes_selection_id IS NOT NULL)

scientific_record_supersession

Role: role not stated on the model

Purpose: One immutable, one-to-one edge from an accepted record to its replacement.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
record_type	SubmissionRecordType (enum)	no	—	—	species, species_entry, conformer_group, conformer_observation, reaction, reaction_entry, transition_state, transition_state_entry, calculation, statmech, thermo, kinetics, transport, network, network_solve, applied_energy_correction, artifact, molecular_property_observation	not documented
superseded_record_id	BIGINT	no	—	—	—	not documented
superseding_record_id	BIGINT	no	—	—	—	not documented
reason	TEXT	no	—	—	—	not documented
created_by	BIGINT	no	—	app_user.id	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

Check constraints:

• ck_scientific_record_supersession_distinct_records: superseded_record_id <> superseding_record_id
• ck_scientific_record_supersession_reason_nonblank: length(btrim(reason)) > 0
• ck_scientific_record_supersession_supported_type: record_type IN ('calculation', 'thermo', 'statmech', 'kinetics', 'transport', 'network', 'network_solve', 'applied_energy_correction', 'transition_state_entry', 'conformer_observation')

software_release

Role: role not stated on the model

Purpose: Exact release metadata for a software package.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
software_id	BIGINT	no	—	software.id	—	not documented
version	TEXT	yes	—	—	—	not documented
revision	TEXT	yes	—	—	—	not documented
build	TEXT	yes	—	—	—	not documented
release_date	DATE	yes	—	—	—	not documented
notes	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

software_version_attestation

Role: role not stated on the model

Purpose: One person's statement of the version of a program they ran.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
software_release_id	BIGINT	no	—	software_release.id	—	not documented
attested_version	TEXT	no	—	—	—	not documented
statement	TEXT	no	—	—	—	not documented
evidence_kind	SoftwareVersionEvidenceKind (enum)	no	—	—	owner_attestation	not documented
attested_by	BIGINT	no	—	app_user.id	—	not documented
covers_depositor	BIGINT	no	—	app_user.id	—	not documented
attested_at	TIMESTAMP WITHOUT TIME ZONE	no	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

Check constraints:

• ck_software_version_attestation_statement_nonblank: length(btrim(statement)) > 0
• ck_software_version_attestation_version_nonblank: length(btrim(attested_version)) > 0

software_version_attestation_calculation

Role: role not stated on the model

Purpose: One calculation re-pointed under an attestation, before and after.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
attestation_id	BIGINT	no	—	software_version_attestation.id	—	not documented
calculation_id	BIGINT	no	—	calculation.id	—	not documented
before_software_release_id	BIGINT	no	—	software_release.id	—	not documented
after_software_release_id	BIGINT	no	—	software_release.id	—	not documented

Check constraints:

• ck_software_version_attestation_calculation_release_changed: before_software_release_id <> after_software_release_id

statmech

Role: role not stated on the model

Purpose: Statistical mechanics interpretation layer for a species entry.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
species_entry_id	BIGINT	yes	—	species_entry.id	—	not documented
transition_state_entry_id	BIGINT	yes	—	transition_state_entry.id	—	not documented
scientific_origin	ScientificOriginKind (enum)	no	—	—	computed, experimental, estimated	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
software_release_id	BIGINT	yes	—	software_release.id	—	not documented
energy_level_of_theory_id	BIGINT	yes	—	level_of_theory.id	—	not documented
external_symmetry	SMALLINT	yes	—	—	—	not documented
point_group	TEXT	yes	—	—	—	not documented
is_linear	BOOLEAN	yes	—	—	—	not documented
rigid_rotor_kind	RigidRotorKind (enum)	yes	—	—	atom, linear, spherical_top, symmetric_top, asymmetric_top	not documented
rotational_constant_a_cm1	DOUBLE PRECISION	yes	—	—	—	not documented
rotational_constant_b_cm1	DOUBLE PRECISION	yes	—	—	—	not documented
rotational_constant_c_cm1	DOUBLE PRECISION	yes	—	—	—	not documented
statmech_treatment	StatmechTreatmentKind (enum)	yes	—	—	rrho, rrho_1d, rrho_nd, rrho_1d_nd, rrho_ad, rrao	not documented
frequency_scale_factor_id	BIGINT	yes	—	frequency_scale_factor.id	—	not documented
uses_projected_frequencies	BOOLEAN	yes	—	—	—	not documented
optical_isomers	SMALLINT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_statmech_external_symmetry_ge_1: external_symmetry IS NULL OR external_symmetry >= 1
• ck_statmech_optical_isomers_ge_1: optical_isomers IS NULL OR optical_isomers >= 1
• ck_statmech_rotational_constant_a_cm1_positive: rotational_constant_a_cm1 IS NULL OR rotational_constant_a_cm1 > 0
• ck_statmech_rotational_constant_b_cm1_positive: rotational_constant_b_cm1 IS NULL OR rotational_constant_b_cm1 > 0
• ck_statmech_rotational_constant_c_cm1_positive: rotational_constant_c_cm1 IS NULL OR rotational_constant_c_cm1 > 0
• ck_statmech_statmech_exactly_one_subject: (species_entry_id IS NULL) <> (transition_state_entry_id IS NULL)

statmech_electronic_level

Role: role not stated on the model

Purpose: One electronic energy level for the electronic partition function.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
statmech_id	BIGINT	no	—	statmech.id	—	not documented
level_index	INTEGER	no	—	—	—	not documented
energy_cm1	DOUBLE PRECISION	no	—	—	—	not documented
degeneracy	INTEGER	no	—	—	—	not documented

Check constraints:

• ck_statmech_electronic_level_degeneracy_ge_1: degeneracy >= 1
• ck_statmech_electronic_level_energy_cm1_ge_0: energy_cm1 >= 0
• ck_statmech_electronic_level_level_index_ge_1: level_index >= 1

statmech_model_declaration

Role: role not stated on the model

Purpose: The model one statmech record supplies. Frozen with its statmech record once that is accepted.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
statmech_id	BIGINT	no	—	statmech.id	—	not documented
schema_version	SMALLINT	no	—	—	—	not documented
scope_kind	StatmechModelScopeKind (enum)	no	—	—	atom, basin, explicit_equilibrium_ensemble, ts_determination	not documented
conformer_group_id	BIGINT	yes	—	conformer_group.id	—	not documented
structure_determination_id	BIGINT	yes	—	structure_determination.id	—	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
recipe	JSONB	no	—	—	—	not documented
content_hash	VARCHAR(64)	no	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_statmech_model_declaration_attribution_required: literature_id IS NOT NULL OR workflow_tool_release_id IS NOT NULL
• ck_statmech_model_declaration_content_hash_sha256_hex: content_hash ~ '^[0-9a-f]{64}$'
• ck_statmech_model_declaration_recipe_object: jsonb_typeof(recipe) = 'object'
• ck_statmech_model_declaration_schema_version_positive: schema_version >= 1
• ck_statmech_model_declaration_scope_matches_pointers: (scope_kind = 'basin') = (conformer_group_id IS NOT NULL) AND (scope_kind = 'ts_determination') = (structure_determination_id IS NOT NULL)

statmech_model_member

Role: role not stated on the model

Purpose: One member of an explicit equilibrium ensemble.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
declaration_id	BIGINT	no	—	statmech_model_declaration.id	—	not documented
member_key	TEXT	no	—	—	—	not documented
member_statmech_id	BIGINT	no	—	statmech.id	—	not documented
conformer_group_id	BIGINT	yes	—	conformer_group.id	—	not documented
counting_multiplicity	SMALLINT	yes	—	—	—	not documented
relative_energy_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
region_key	TEXT	yes	—	—	—	not documented

Check constraints:

• ck_statmech_model_member_counting_multiplicity_ge_1: counting_multiplicity IS NULL OR counting_multiplicity >= 1
• ck_statmech_model_member_member_key_bounded: length(btrim(member_key)) > 0 AND length(member_key) <= 64
• ck_statmech_model_member_relative_energy_finite: relative_energy_kj_mol IS NULL OR (relative_energy_kj_mol <> 'NaN' AND abs(relative_energy_kj_mol) < 'Infinity')

statmech_model_source

Role: role not stated on the model

Purpose: What one part of a declared model rests on.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
declaration_id	BIGINT	no	—	statmech_model_declaration.id	—	not documented
source_key	TEXT	no	—	—	—	not documented
role	StatmechModelSourceRole (enum)	no	—	—	geometry, curvature, absolute_energy, relative_energy, electronic_levels, torsional_surface, scale_factor, parameters	not documented
calculation_id	BIGINT	yes	—	calculation.id	—	not documented
geometry_id	BIGINT	yes	—	geometry.id	—	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
frequency_scale_factor_id	BIGINT	yes	—	frequency_scale_factor.id	—	not documented
member_key	TEXT	yes	—	statmech_model_member.member_key	—	not documented

Check constraints:

• ck_statmech_model_source_exactly_one_locator: num_nonnulls(calculation_id, literature_id, frequency_scale_factor_id) = 1
• ck_statmech_model_source_geometry_needs_calculation: geometry_id IS NULL OR calculation_id IS NOT NULL
• ck_statmech_model_source_scale_factor_role_matches_locator: (role = 'scale_factor') = (frequency_scale_factor_id IS NOT NULL)
• ck_statmech_model_source_source_key_bounded: length(btrim(source_key)) > 0 AND length(source_key) <= 64

statmech_source_calculation

Role: role not stated on the model

Purpose: Links statmech records to source calculations by role.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
statmech_id	BIGINT	no	—	statmech.id	—	not documented
calculation_id	BIGINT	no	—	calculation.id	—	not documented
role	StatmechCalculationRole (enum)	no	—	—	opt, freq, sp, scan, composite, imported	not documented

statmech_torsion

Role: role not stated on the model

Purpose: Stores one torsion associated with a statmech record.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
statmech_id	BIGINT	no	—	statmech.id	—	not documented
torsion_index	INTEGER	no	—	—	—	not documented
symmetry_number	SMALLINT	yes	—	—	—	not documented
treatment_kind	TorsionTreatmentKind (enum)	yes	—	—	hindered_rotor, free_rotor, rigid_top, hindered_rotor_dos	not documented
dimension	INTEGER	no	1	—	—	not documented
top_description	TEXT	yes	—	—	—	not documented
invalidated_reason	TEXT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
source_scan_calculation_id	BIGINT	yes	—	calculation.id	—	not documented

Check constraints:

• ck_statmech_torsion_dimension_ge_1: dimension >= 1
• ck_statmech_torsion_symmetry_number_ge_1: symmetry_number IS NULL OR symmetry_number >= 1
• ck_statmech_torsion_torsion_index_ge_1: torsion_index >= 1

statmech_torsion_definition

Role: role not stated on the model

Purpose: Atom indices for a torsional coordinate.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
torsion_id	BIGINT	no	—	statmech_torsion.id	—	not documented
coordinate_index	INTEGER	no	—	—	—	not documented
atom1_index	INTEGER	no	—	—	—	not documented
atom2_index	INTEGER	no	—	—	—	not documented
atom3_index	INTEGER	no	—	—	—	not documented
atom4_index	INTEGER	no	—	—	—	not documented

Check constraints:

• ck_statmech_torsion_definition_atom1_index_ge_1: atom1_index >= 1
• ck_statmech_torsion_definition_atom2_index_ge_1: atom2_index >= 1
• ck_statmech_torsion_definition_atom3_index_ge_1: atom3_index >= 1
• ck_statmech_torsion_definition_atom4_index_ge_1: atom4_index >= 1
• ck_statmech_torsion_definition_coordinate_index_ge_1: coordinate_index >= 1

structure_determination

Role: role not stated on the model

Purpose: One source-attributed claim about a geometry, basin or saddle, immutable from creation.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
species_entry_id	BIGINT	yes	—	species_entry.id	—	not documented
transition_state_entry_id	BIGINT	yes	—	transition_state_entry.id	—	not documented
conformer_observation_id	BIGINT	yes	—	conformer_observation.id	—	not documented
target_kind	StructureDeterminationTargetKind (enum)	no	—	—	geometry, conformer_basin, saddle_point	not documented
quantity	StructureDeterminationQuantity (enum)	yes	—	—	electronic_energy, zero_kelvin_energy	not documented
evaluated_geometry_id	BIGINT	no	—	geometry.id	—	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
determination_key	TEXT	no	—	—	—	not documented
energy_convention	JSONB	yes	—	—	—	not documented
actual_recipe	JSONB	yes	—	—	—	not documented
identity_hash	VARCHAR(64)	no	—	—	—	not documented
content_hash	VARCHAR(64)	no	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_structure_determination_actual_recipe_versioned_object: actual_recipe IS NULL OR (jsonb_typeof(actual_recipe) = 'object' AND coalesce(jsonb_typeof(actual_recipe -> 'version'), '') = 'number')
• ck_structure_determination_content_hash_sha256_hex: content_hash ~ '^[0-9a-f]{64}$'
• ck_structure_determination_convention_iff_zero_kelvin: coalesce(quantity = 'zero_kelvin_energy', false) = (energy_convention IS NOT NULL)
• ck_structure_determination_energy_convention_object: energy_convention IS NULL OR (jsonb_typeof(energy_convention) = 'object')
• ck_structure_determination_identity_hash_sha256_hex: identity_hash ~ '^[0-9a-f]{64}$'
• ck_structure_determination_key_bounded: length(btrim(determination_key)) > 0 AND length(determination_key) <= 128
• ck_structure_determination_one_owner: num_nonnulls(species_entry_id, transition_state_entry_id) = 1
• ck_structure_determination_source_required: literature_id IS NOT NULL OR workflow_tool_release_id IS NOT NULL
• ck_structure_determination_target_matches_owner: (target_kind = 'conformer_basin' AND species_entry_id IS NOT NULL AND conformer_observation_id IS NOT NULL) OR (target_kind = 'saddle_point' AND transition_state_entry_id IS NOT NULL AND conformer_observation_id IS NULL) OR (target_kind = 'geometry' AND conformer_observation_id IS NULL)

structure_determination_source

Role: role not stated on the model

Purpose: One calculation pinned to one role of a determination.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
determination_id	BIGINT	no	—	structure_determination.id	—	not documented
role	StructureSourceRole (enum)	no	—	—	energy, geometry_optimization, curvature, correction, connectivity, alternative_characterization	not documented
calculation_id	BIGINT	no	—	calculation.id	—	not documented
species_entry_id	BIGINT	yes	—	calculation.species_entry_id	—	not documented
transition_state_entry_id	BIGINT	yes	—	calculation.transition_state_entry_id	—	not documented
conformer_observation_id	BIGINT	yes	—	calculation.conformer_observation_id	—	not documented
geometry_id	BIGINT	yes	—	geometry.id	—	not documented

Check constraints:

• ck_structure_determination_source_one_owner: num_nonnulls(species_entry_id, transition_state_entry_id) = 1

structure_evidence_finding

Role: role not stated on the model

Purpose: One appended finding about a geometry, calculation or determination.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
kind	StructureFindingKind (enum)	no	—	—	identity_incompatibility, state_incompatibility, path_incompatibility, role_invalidation, contradictory_characterization, adjudication	not documented
scope	StructureFindingScope (enum)	no	—	—	geometry, calculation, determination	not documented
subject_geometry_id	BIGINT	yes	—	geometry.id	—	not documented
subject_calculation_id	BIGINT	yes	—	calculation.id	—	not documented
subject_determination_id	BIGINT	yes	—	structure_determination.id	—	not documented
role	StructureSourceRole (enum)	yes	—	—	energy, geometry_optimization, curvature, correction, connectivity, alternative_characterization	not documented
verdict	StructureFindingVerdict (enum)	no	—	—	invalidates, does_not_invalidate, unresolved	not documented
authority	StructureFindingAuthority (enum)	no	—	—	producer_assertion, authorized_adjudication	not documented
rationale	TEXT	no	—	—	—	not documented
semantic_version	SMALLINT	no	—	—	—	not documented
source_calculation_id	BIGINT	yes	—	calculation.id	—	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
supersedes_finding_id	BIGINT	yes	—	structure_evidence_finding.id	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_structure_evidence_finding_adjudication_needs_authority: kind <> 'adjudication' OR (supersedes_finding_id IS NOT NULL AND authority = 'authorized_adjudication')
• ck_structure_evidence_finding_only_adjudication_supersedes: supersedes_finding_id IS NULL OR kind = 'adjudication'
• ck_structure_evidence_finding_rationale_bounded: length(btrim(rationale)) > 0 AND length(rationale) <= 2000
• ck_structure_evidence_finding_role_iff_role_invalidation: (kind = 'role_invalidation') = (role IS NOT NULL)
• ck_structure_evidence_finding_semantic_version_positive: semantic_version >= 1
• ck_structure_evidence_finding_subject_matches_scope: (scope = 'geometry' AND subject_geometry_id IS NOT NULL AND subject_calculation_id IS NULL AND subject_determination_id IS NULL) OR (scope = 'calculation' AND subject_calculation_id IS NOT NULL AND subject_geometry_id IS NULL AND subject_determination_id IS NULL) OR (scope = 'determination' AND subject_determination_id IS NOT NULL AND subject_geometry_id IS NULL AND subject_calculation_id IS NULL)

submission

Role: role not stated on the model

Purpose: One user contribution event tracked for moderation and publication.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
created_by	BIGINT	no	—	app_user.id	—	not documented
submission_kind	SubmissionKind (enum)	no	—	—	computed_reaction, computed_species, conformer, reaction, kinetics, network, network_pdep, statmech, thermo, transition_state, transport, other	not documented
source_kind	SubmissionSourceKind (enum)	no	api	—	api, web, bulk_import, system, migration	not documented
upload_job_id	UUID	yes	—	upload_job.id	—	not documented
status	SubmissionStatus (enum)	no	pending	—	pending, precheck_passed, auto_flagged, approved, rejected, superseded, failed	not documented
title	VARCHAR(200)	yes	—	—	—	not documented
summary	TEXT	yes	—	—	—	not documented
submitted_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
approved_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
approved_by	BIGINT	yes	—	app_user.id	—	not documented
rejected_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
rejected_by	BIGINT	yes	—	app_user.id	—	not documented
rejection_reason	TEXT	yes	—	—	—	not documented
correction_due_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
supersedes_submission_id	BIGINT	yes	—	submission.id	—	supersedes_submission_id is stored on the replacing submission and points at the one it replaces. The inverse direction is exposed as a relationship, not a second column, to keep a single source of truth.
llm_precheck_label	SubmissionPrecheckLabel (enum)	yes	—	—	passed, flagged	not documented
llm_precheck_summary	TEXT	yes	—	—	—	not documented
llm_precheck_model	VARCHAR(128)	yes	—	—	—	not documented
llm_precheck_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_submission_submission_approver_not_creator: (status <> 'approved') OR (approved_by IS NOT NULL AND approved_by <> created_by)
• ck_submission_submission_rejected_requires_reason: (status <> 'rejected') OR (rejection_reason IS NOT NULL)
• ck_submission_submission_rejecter_not_creator: (status <> 'rejected') OR (rejected_by IS NOT NULL AND rejected_by <> created_by)

submission_audit_event

Role: role not stated on the model

Purpose: Append-only moderation/lifecycle event for a submission.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
submission_id	BIGINT	no	—	submission.id	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
actor_user_id	BIGINT	yes	—	app_user.id	—	not documented
actor_kind	SubmissionActorKind (enum)	no	—	—	user, curator, admin, llm, system	not documented
event_kind	SubmissionAuditEventKind (enum)	no	—	—	submission_created, ingestion_succeeded, ingestion_failed, llm_precheck_passed, llm_precheck_flagged, llm_precheck_recorded, curator_approved, curator_rejected, correction_window_opened, correction_uploaded, submission_superseded, status_changed, public_visibility_changed, observation_identity_attached	not documented
from_status	SubmissionStatus (enum)	yes	—	—	pending, precheck_passed, auto_flagged, approved, rejected, superseded, failed	not documented
to_status	SubmissionStatus (enum)	yes	—	—	pending, precheck_passed, auto_flagged, approved, rejected, superseded, failed	not documented
reason	TEXT	yes	—	—	—	not documented
summary	TEXT	yes	—	—	—	not documented
details_json	JSONB	yes	—	—	—	not documented
related_submission_id	BIGINT	yes	—	submission.id	—	not documented

submission_record_link

Role: role not stated on the model

Purpose: Lightweight mapping from a submission to one scientific record it produced.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
submission_id	BIGINT	no	—	submission.id	—	not documented
record_type	SubmissionRecordType (enum)	no	—	—	species, species_entry, conformer_group, conformer_observation, reaction, reaction_entry, transition_state, transition_state_entry, calculation, statmech, thermo, kinetics, transport, network, network_solve, applied_energy_correction, artifact, molecular_property_observation	not documented
record_id	BIGINT	no	—	—	—	not documented
role	VARCHAR(64)	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented

submission_rights_attestation

Role: role not stated on the model

Purpose: One append-only statement that a submission may be licensed as stated.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
submission_id	BIGINT	no	—	submission.id	—	not documented
license_id	VARCHAR(64)	no	—	—	—	not documented
basis	RightsBasisKind (enum)	no	—	—	depositor_agreement, operator_own_data, historical_review, source_terms	not documented
attested_by	BIGINT	no	—	app_user.id	—	not documented
actor_kind	SubmissionActorKind (enum)	no	—	—	user, curator, admin, llm, system	not documented
attested_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
source_terms	TEXT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
supersedes_attestation_id	BIGINT	yes	—	submission_rights_attestation.id	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_submission_rights_attestation_license_id_nonblank: length(btrim(license_id)) > 0
• ck_submission_rights_attestation_source_terms_required: (basis <> 'source_terms') OR (source_terms IS NOT NULL AND length(btrim(source_terms)) > 0)

thermo

Role: role not stated on the model

Purpose: Thermochemistry records for a species entry.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
species_entry_id	BIGINT	no	—	species_entry.id	—	not documented
scientific_origin	ScientificOriginKind (enum)	no	—	—	computed, experimental, estimated	not documented
model_kind	ThermoModelKind (enum)	yes	—	—	nasa7, nasa9, wilhoit, tabulated, scalar	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
software_release_id	BIGINT	yes	—	software_release.id	—	not documented
energy_level_of_theory_id	BIGINT	yes	—	level_of_theory.id	—	not documented
enthalpy_reference_kind	EnthalpyReferenceKind (enum)	yes	—	—	formation_298k	enthalpy_reference_kind declares which reference every enthalpy on this record uses. formation_298k is the standard enthalpy of formation at 298.15 K; an enthalpy at any other temperature is that value plus the species' own enthalpy increment from 298.15 K, with the elemental term not reevaluated. NULL means the reference was never recorded -- it is never inferred from a value, a producer or a neighbouring row, and never backfilled.
thermodynamic_target_kind	ThermoTargetKind (enum)	yes	—	—	equilibrium_ensemble, single_conformer	thermodynamic_target_kind declares what the values are claimed to describe: equilibrium_ensemble (the thermally equilibrated population of the species' conformers) or single_conformer (one named conformer group). NULL means no target was declared -- it is never inferred from statmech_id or a conformer selection, and never backfilled.
target_conformer_group_id	BIGINT	yes	—	conformer_group.id	—	target_conformer_group_id is the conformer group a single_conformer target names, and is set exactly then (ck_thermo_target_group_iff_single_conformer). That the group belongs to this row's species entry is checked where the row is written.
protocol_declaration	JSONB	yes	—	—	—	protocol_declaration is the depositor's versioned protocol declaration -- recipe, formation-reference construction, thermal approximation, departures from the standard recipe, supporting calculations (by public ref) -- validated against tckdb_schemas.thermo_declarations.StoredThermoProtocolDeclaration. An attributed claim, stored as made. NULL means none was declared. All three are frozen with the rest of an accepted row.
h298_kj_mol	DOUBLE PRECISION	yes	—	—	—	h298_kj_mol / s298_j_mol_k are the standard enthalpy of formation and standard entropy at 298.15 K.
s298_j_mol_k	DOUBLE PRECISION	yes	—	—	—	h298_kj_mol / s298_j_mol_k are the standard enthalpy of formation and standard entropy at 298.15 K.
h298_uncertainty_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
s298_uncertainty_j_mol_k	DOUBLE PRECISION	yes	—	—	—	not documented
enthalpy_formation_0k_kj_mol	DOUBLE PRECISION	yes	—	—	—	enthalpy_formation_0k_kj_mol is the 0 K standard formation enthalpy (ΔfH°(0 K)), the quantity computational thermochemistry derives directly from atomization/composite energies. It relates to h298_kj_mol through the species and element thermal enthalpy increments, ΔfH°(298) = ΔfH°(0) + [H°(298) − H°(0)]_species − Σ [H°(298) − H°(0)]_elements; the two are stored side by side rather than derived from one another because either may be the primary reported value.
enthalpy_formation_0k_uncertainty_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
reference_pressure_bar	DOUBLE PRECISION	yes	—	—	—	reference_pressure_bar is the standard-state pressure the H/S and NASA/tabulated values are referenced to (IUPAC 1 bar; legacy data using the older 1 atm convention should record 1.01325). NULL means the reference pressure was not specified. There is no origin default (decided 2026-09-24, issue #529): a QC computed upload that omits it stays NULL rather than being stamped 1.0, because the dominant computed producer (ARC) computes entropy at 1 atm and records no pressure anywhere in its output -- the same class of invisible, plausible-looking error the enthalpy-reference decision above exists to prevent. Rows written before this decision still carry the invented 1.0; correcting them is a separate, undecided question.
phase	PhaseKind (enum)	yes	—	—	gas, liquid, solid, aqueous	phase records the physical phase (gas by default for computed species). NULL means unspecified.
tmin_k	DOUBLE PRECISION	yes	—	—	—	not documented
tmax_k	DOUBLE PRECISION	yes	—	—	—	not documented
statmech_id	BIGINT	yes	—	statmech.id	—	statmech_id links a computed thermo row to the statmech record it was derived from. NULL for experimental, literature, or group-additivity thermo that has no statmech basis.
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_thermo_enthalpy_formation_0k_uncertainty_ge_0: enthalpy_formation_0k_uncertainty_kj_mol IS NULL OR enthalpy_formation_0k_uncertainty_kj_mol >= 0
• ck_thermo_h298_uncertainty_ge_0: h298_uncertainty_kj_mol IS NULL OR h298_uncertainty_kj_mol >= 0
• ck_thermo_protocol_declaration_versioned_object: protocol_declaration IS NULL OR (jsonb_typeof(protocol_declaration) = 'object' AND coalesce(jsonb_typeof(protocol_declaration -> 'version'), '') = 'number')
• ck_thermo_s298_uncertainty_ge_0: s298_uncertainty_j_mol_k IS NULL OR s298_uncertainty_j_mol_k >= 0
• ck_thermo_target_group_iff_single_conformer: (thermodynamic_target_kind IS NOT DISTINCT FROM 'single_conformer') = (target_conformer_group_id IS NOT NULL)
• ck_thermo_tmax_k_gt_0: tmax_k IS NULL OR tmax_k > 0
• ck_thermo_tmin_k_gt_0: tmin_k IS NULL OR tmin_k > 0
• ck_thermo_tmin_le_tmax: tmin_k IS NULL OR tmax_k IS NULL OR tmin_k <= tmax_k

thermo_nasa

Role: role not stated on the model

Purpose: NASA polynomial coefficients for a thermo record.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
thermo_id	BIGINT	no	—	thermo.id	—	not documented
t_low	DOUBLE PRECISION	yes	—	—	—	not documented
t_mid	DOUBLE PRECISION	yes	—	—	—	not documented
t_high	DOUBLE PRECISION	yes	—	—	—	not documented
a1	DOUBLE PRECISION	yes	—	—	—	not documented
a2	DOUBLE PRECISION	yes	—	—	—	not documented
a3	DOUBLE PRECISION	yes	—	—	—	not documented
a4	DOUBLE PRECISION	yes	—	—	—	not documented
a5	DOUBLE PRECISION	yes	—	—	—	not documented
a6	DOUBLE PRECISION	yes	—	—	—	not documented
a7	DOUBLE PRECISION	yes	—	—	—	not documented
b1	DOUBLE PRECISION	yes	—	—	—	not documented
b2	DOUBLE PRECISION	yes	—	—	—	not documented
b3	DOUBLE PRECISION	yes	—	—	—	not documented
b4	DOUBLE PRECISION	yes	—	—	—	not documented
b5	DOUBLE PRECISION	yes	—	—	—	not documented
b6	DOUBLE PRECISION	yes	—	—	—	not documented
b7	DOUBLE PRECISION	yes	—	—	—	not documented

Check constraints:

• ck_thermo_nasa_t_high_gt_t_mid: t_mid IS NULL OR t_high IS NULL OR t_high > t_mid
• ck_thermo_nasa_t_low_gt_0: t_low IS NULL OR t_low > 0
• ck_thermo_nasa_t_mid_gt_t_low: t_low IS NULL OR t_mid IS NULL OR t_mid > t_low
• ck_thermo_nasa_temperature_bounds_all_or_none: ( t_low IS NULL AND t_mid IS NULL AND t_high IS NULL ) OR ( t_low IS NOT NULL AND t_mid IS NOT NULL AND t_high IS NOT NULL )

thermo_nasa9_interval

Role: role not stated on the model

Purpose: One temperature interval of a NASA-9 (Glenn/NASA-9) polynomial.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
thermo_id	BIGINT	no	—	thermo.id	—	not documented
interval_index	INTEGER	no	—	—	—	not documented
t_min_k	DOUBLE PRECISION	no	—	—	—	not documented
t_max_k	DOUBLE PRECISION	no	—	—	—	not documented
a1	DOUBLE PRECISION	no	—	—	—	not documented
a2	DOUBLE PRECISION	no	—	—	—	not documented
a3	DOUBLE PRECISION	no	—	—	—	not documented
a4	DOUBLE PRECISION	no	—	—	—	not documented
a5	DOUBLE PRECISION	no	—	—	—	not documented
a6	DOUBLE PRECISION	no	—	—	—	not documented
a7	DOUBLE PRECISION	no	—	—	—	not documented
a8	DOUBLE PRECISION	no	—	—	—	not documented
a9	DOUBLE PRECISION	no	—	—	—	not documented

Check constraints:

• ck_thermo_nasa9_interval_interval_index_ge_1: interval_index >= 1
• ck_thermo_nasa9_interval_t_max_k_gt_t_min_k: t_max_k > t_min_k
• ck_thermo_nasa9_interval_t_min_k_gt_0: t_min_k > 0

thermo_point

Role: role not stated on the model

Purpose: Tabulated standard-state thermo values at a specific temperature.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
thermo_id	BIGINT	no	—	thermo.id	—	not documented
temperature_k	DOUBLE PRECISION	no	—	—	—	not documented
cp_j_mol_k	DOUBLE PRECISION	yes	—	—	—	not documented
h_kj_mol	DOUBLE PRECISION	yes	—	—	—	h_kj_mol is the tabulated enthalpy at temperature_k, on the same reference zero the parent thermo row's enthalpy_reference_kind declares: for formation_298k, the standard formation enthalpy at 298.15 K plus the species' own enthalpy increment from 298.15 K to temperature_k, with the elemental term pinned at 298.15 K and not reevaluated at T -- so this is not H(T) - H(0). A parent record whose reference is undeclared (legacy, predating the declaration rule) leaves this value's reference zero unestablished; h_kj_mol carries no declaration of its own, it is governed entirely by the parent's.
s_j_mol_k	DOUBLE PRECISION	yes	—	—	—	not documented
g_kj_mol	DOUBLE PRECISION	yes	—	—	—	g_kj_mol is the Gibbs free energy at temperature_k on that same zero, H(T) - T*S(T) (entropy converted from J/(molK) to kJ/(molK)); it inherits the same parent-governed, possibly-undeclared reference zero as h_kj_mol.

thermo_source_calculation

Role: role not stated on the model

Purpose: Links thermo records to supporting calculations by role.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
thermo_id	BIGINT	no	—	thermo.id	—	not documented
calculation_id	BIGINT	no	—	calculation.id	—	not documented
role	ThermoCalculationRole (enum)	no	—	—	opt, freq, sp, composite, imported	not documented

thermo_wilhoit

Role: role not stated on the model

Purpose: Wilhoit heat-capacity form for a thermo record (1:1).

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
thermo_id	BIGINT	no	—	thermo.id	—	not documented
cp0_j_mol_k	DOUBLE PRECISION	no	—	—	—	not documented
cp_inf_j_mol_k	DOUBLE PRECISION	no	—	—	—	not documented
b_k	DOUBLE PRECISION	no	—	—	—	not documented
a0	DOUBLE PRECISION	no	—	—	—	not documented
a1	DOUBLE PRECISION	no	—	—	—	not documented
a2	DOUBLE PRECISION	no	—	—	—	not documented
a3	DOUBLE PRECISION	no	—	—	—	not documented
h0_kj_mol	DOUBLE PRECISION	yes	—	—	—	not documented
s0_j_mol_k	DOUBLE PRECISION	yes	—	—	—	not documented

Check constraints:

• ck_thermo_wilhoit_b_k_gt_0: b_k > 0
• ck_thermo_wilhoit_cp0_ge_0: cp0_j_mol_k >= 0
• ck_thermo_wilhoit_cp_inf_ge_0: cp_inf_j_mol_k >= 0

transition_state

Role: role not stated on the model

Purpose: Reaction-channel-level transition-state concept.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
reaction_entry_id	BIGINT	no	—	reaction_entry.id	—	not documented
label	TEXT	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

transition_state_entry

Role: role not stated on the model

Purpose: One candidate transition-state geometry family member under a TS concept.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
transition_state_id	BIGINT	no	—	transition_state.id	—	not documented
charge	SMALLINT	no	—	—	—	not documented
multiplicity	SMALLINT	no	—	—	—	not documented
mol	mol (RDKit cartridge structure)	yes	—	—	—	not documented
unmapped_smiles	TEXT	yes	—	—	—	not documented
status	TransitionStateEntryStatus (enum)	no	optimized	—	guess, optimized, validated, rejected	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_transition_state_entry_multiplicity_ge_1: multiplicity >= 1

transition_state_validation_energy

Role: role not stated on the model

Purpose: One energy an energy_ordering evidence row compared.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
evidence_id	BIGINT	no	—	transition_state_validation_evidence.id	—	not documented
participant	TEXT	no	—	—	—	not documented
energy_kind	TEXT	no	—	—	—	not documented
energy_hartree	FLOAT	no	—	—	—	not documented
source_calculation_id	BIGINT	no	—	calculation.id	—	not documented
stored_energy_comparison	TEXT	yes	—	—	—	not documented
not_compared_reason	TEXT	yes	—	—	—	not documented
zpe_scale_factor	FLOAT	yes	—	—	—	not documented

Check constraints:

• ck_transition_state_validation_energy_energy_finite_le_zero: energy_hartree <= 0 AND energy_hartree > '-Infinity'::float8
• ck_transition_state_validation_energy_energy_kind: energy_kind IN ('electronic', 'e0')
• ck_transition_state_validation_energy_not_compared_reason_shape: (stored_energy_comparison IS NOT DISTINCT FROM 'not_compared') = (not_compared_reason IS NOT NULL)
• ck_transition_state_validation_energy_not_compared_reason_token: not_compared_reason IS NULL OR not_compared_reason IN ('stored_energy_not_stated', 'zpe_not_stated', 'no_electronic_energy_to_pair', 'geometry_not_paired', 'zpe_scaling_unstated')
• ck_transition_state_validation_energy_participant_shape: participant ~ '^(ts|reactant:[1-9][0-9]*|product:[1-9][0-9]*)$'
• ck_transition_state_validation_energy_stored_energy_comparison: stored_energy_comparison IS NULL OR stored_energy_comparison IN ('agrees', 'not_compared')
• ck_transition_state_validation_energy_zpe_scale_factor_e0: zpe_scale_factor IS NULL OR (energy_kind = 'e0' AND zpe_scale_factor > 0 AND zpe_scale_factor < 'Infinity'::float8)

transport

Role: role not stated on the model

Purpose: Transport properties attached to a species entry.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
species_entry_id	BIGINT	no	—	species_entry.id	—	not documented
scientific_origin	ScientificOriginKind (enum)	no	—	—	computed, experimental, estimated	not documented
literature_id	BIGINT	yes	—	literature.id	—	not documented
software_release_id	BIGINT	yes	—	software_release.id	—	not documented
workflow_tool_release_id	BIGINT	yes	—	workflow_tool_release.id	—	not documented
sigma_angstrom	DOUBLE PRECISION	yes	—	—	—	not documented
epsilon_over_k_k	DOUBLE PRECISION	yes	—	—	—	not documented
dipole_debye	DOUBLE PRECISION	yes	—	—	—	not documented
polarizability_angstrom3	DOUBLE PRECISION	yes	—	—	—	not documented
rotational_relaxation	DOUBLE PRECISION	yes	—	—	—	not documented
note	TEXT	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
public_ref	VARCHAR(40)	no	—	—	—	not documented

Check constraints:

• ck_transport_epsilon_over_k_k_gt_0: epsilon_over_k_k IS NULL OR epsilon_over_k_k > 0
• ck_transport_lj_pair_both_or_neither: (sigma_angstrom IS NULL AND epsilon_over_k_k IS NULL) OR (sigma_angstrom IS NOT NULL AND epsilon_over_k_k IS NOT NULL)
• ck_transport_rotational_relaxation_ge_0: rotational_relaxation IS NULL OR rotational_relaxation >= 0
• ck_transport_sigma_angstrom_gt_0: sigma_angstrom IS NULL OR sigma_angstrom > 0

transport_source_calculation

Role: role not stated on the model

Purpose: Links transport records to supporting calculations by role.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
transport_id	BIGINT	no	—	transport.id	—	not documented
calculation_id	BIGINT	no	—	calculation.id	—	not documented
role	TransportCalculationRole (enum)	no	—	—	full_transport, dipole, polarizability, supporting_geometry	not documented

upload_job

Role: role not stated on the model

Purpose: Async upload job queue backed by PostgreSQL.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	UUID	no	gen_random_uuid()	—	—	not documented
status	UploadJobStatus (enum)	no	queued	—	queued, processing, complete, failed	not documented
kind	UploadJobKind (enum)	no	—	—	computed_reaction, conformer, reaction, kinetics, network, network_pdep, thermo, transition_state, transport	not documented
payload	JSONB	no	—	—	—	not documented
created_by	BIGINT	yes	—	app_user.id	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented
started_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
completed_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
lease_expires_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
heartbeat_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
result	JSONB	yes	—	—	—	not documented
request_warnings	JSONB	yes	—	—	—	not documented
error	TEXT	yes	—	—	—	not documented
attempts	INTEGER	no	0	—	—	not documented
max_attempts	INTEGER	no	3	—	—	not documented

user_session

Role: role not stated on the model

Purpose: Server-side session record for human browser authentication.

Column	Type	Nullable	Default	Foreign key	Enum values	Meaning
id	BIGINT	no	—	—	—	not documented
user_id	BIGINT	no	—	app_user.id	—	not documented
token_hash	CHAR(64)	no	—	—	—	not documented
expires_at	TIMESTAMP WITHOUT TIME ZONE	no	—	—	—	not documented
revoked_at	TIMESTAMP WITHOUT TIME ZONE	yes	—	—	—	not documented
created_at	TIMESTAMP WITHOUT TIME ZONE	no	now()	—	—	not documented