Publication reproduction coverage

Publication-scale systems are the strongest software-path tests in q2mm because they combine many QM Hessians, full + OPT force-field composition, frozen parameters, QFUERZA initialization, evaluation, optimizer entry, and persistence. They do not all reproduce the complete source objective.

The canonical machine-readable records are in q2mm.benchmarks.publications; the source-linked evidence is Publication Force-Field Coverage.

Current matrix

Every comparison row links to a detailed system page and its evidence.

System	Authoritative membership	Provisionable claim	Exact-row blocker
Rh-enamide	9 TS structures	partial_repository_reproduction	Source ESP-charge and relative-enthalpy terms are omitted; source inputs are tracked but excluded from distributions and have no established redistribution/licensing statement.
Heck relay	23 deposited / 24 described	23-case executable_archive_reproduction with a partial objective	prrts1 is absent.
Pd-allyl	21 primary + 4 auxiliary	21-case partial_repository_reproduction	Auxiliary TS22–TS25 Hessians needed for complete eight-block rederivation are unavailable.
Pd 1,4-conjugate	TS1–TS10	partial_repository_reproduction	Source electrostatic, torsion, and equilibrium-tether terms are not reconstructed.
Rh 1,4-conjugate	8 bisphosphine + 2 diene	sdk_software_path_demonstration	Wahlers 2021 Chapter 6 calls the field developmental.
Ferrocene	7 ground-state structures + 4 scans	Seven-case partial_repository_reproduction	Four numerical scans are absent; QFUERZA also lacks proven D1 topology/frozen membership.

No provisionable row is labeled exact_publication_reproduction.

Compatibility profile

The five TS systems use repository-geometry-eigenmatrix-v1. It preserves the repository bond, angle, and full-eigenmatrix observations and weights exactly. Those weights are not silently rewritten to the general source tolerances, and selecting published versus QFUERZA values changes the starting vector—not the observations.

Ferrocene additionally names wahlers-ferrocene-seven-structure-v1, a published-start, seven-ground-state partial profile. The exact scan and QFUERZA rows remain blocked.

Typed but unsupported source terms

Grouped relative energy and equilibrium-parameter tethers execute in the Python and JAX objective paths. Relative enthalpy, atomic charge, direct ESP, and constrained scan observations have canonical identities and fingerprints, but raise typed errors when a backend cannot calculate the required property. Q2MM does not replace them with potential energy, charges, optimizer bounds, or another surrogate.

Historical force-field-only records

OsO4, Ru ketone hydrogenation, and sulfone.fld remain blocked_historical_record rows. The candidate citations and unverified file-to-paper mappings are recorded in the blocked inventory; no authoritative QM training problem is available.

Executable proof

The source-only scripts under examples/publication/ run each provisionable study through the root application functions. Their bounded mode uses the real case membership and objective, enters the optimizer once, saves a field and manifest, and explicitly makes no convergence claim.

Numerical optimization claims require a linked canonical record in ericchansen/q2mm-data. Example outputs are not committed to this repository.