q2mm-data

Benchmark results and validation data for q2mm (Quantum to Molecular Mechanics).

This repository stores optimizer benchmark outputs (JSON result files, optimized force fields) and reference validation data separately from the main codebase. Numbers cited in the q2mm documentation trace back to the JSON files committed here.

Structure

benchmarks/
├── ch3f/                            # CH₃F small-molecule benchmark
│   ├── results/*.json               # 100 optimizer runs (L-BFGS-B, Nelder-Mead, Optax, …)
│   └── forcefields/                 # Optimized force fields per run
├── rh-enamide/                      # Rh-enamide TS (Donoghue 2008), 9 molecules
│   ├── results/*.json               # JaxOpt, Optax, and regularized runs
│   └── forcefields/
├── heck-relay/                      # Heck relay (Rosales 2020), 23 molecules
│   ├── results/*.json
│   └── forcefields/
├── pd-allyl-amination/              # Pd allyl amination (Wahlers 2021), 9 molecules
│   ├── results/*.json
│   └── forcefields/
├── pd-1,4-conjugate-addition/       # Pd 1,4-conjugate addition (Wahlers 2021), 10 molecules
│   ├── results/*.json
│   └── forcefields/
└── rh-1,4-conjugate-addition/       # Rh 1,4-conjugate addition (Wahlers 2022), 10 molecules
    ├── results/*.json
    └── forcefields/

qfuerza-zenodo/                      # QFUERZA paper validation data
├── README.md
├── cisplatin/                       # Cisplatin ground state (Farrugia 2025)
└── rh-enamide/                      # Rh-enamide QFUERZA/FUERZA force fields

JSON result format

Each benchmark result JSON contains:

Key	Description
metadata	System name, optimizer, backend, force field type
environment	Python version, GPU model, package versions
qm_reference	QM reference frequencies
seminario	QFUERZA analytical starting point (RMSD, eigenvalues)
optimized	Optimizer output: rmsd, elapsed_s, converged, message, param_initial, param_final

Relationship to q2mm

• Documentation: q2mm docs reference this repo for raw data backing benchmark tables and literature reproduction pages.
• Test fixtures: Small golden fixtures for CI tests remain in the main q2mm repo (test/fixtures/). This repo stores the full benchmark outputs that are too large for the main codebase.
• Reproducibility: Run q2mm-benchmark --output <dir> to regenerate any benchmark. See the q2mm benchmark docs for details.

License

Same as q2mm.