{
  "title": "FluxMateria comparison with established torsion force fields",
  "prepared_date": "2026-10-01",
  "evidence_type": "Internally executed benchmark against experimental reference values; common-cohort reaggregation of published results",
  "prediction_source": "torsion_barriers_benchmark.json",
  "prediction_source_sha256": "3bd2992c87d11cd68a0f4c02c6bf9fcbc2070c9e44d265fc9ce63ba1e58230c3",
  "prediction_source_date": "2026-05-13",
  "reference_cases": 99,
  "shared_cases": 98,
  "cohort_rule": "Include every row with a finite numeric prediction from all four methods.",
  "excluded_cases": [
    "1,3-Cyclohexadiene"
  ],
  "units": "kJ/mol",
  "metric_definition": "Mean absolute difference between published prediction and experimental barrier, using the same rows for all methods.",
  "rounding_note": "Metrics are recomputed from rounded published case values, not rounded summary fields.",
  "methods": [
    {
      "label": "FluxMateria",
      "n": 98,
      "mae_kj_mol": 0.8392959183673474,
      "rmse_kj_mol": 1.1650884217999276,
      "within_2_kj_mol": 88
    },
    {
      "label": "OpenFF Sage 2.2.0",
      "n": 98,
      "mae_kj_mol": 9.725469387755101,
      "rmse_kj_mol": 12.93986120166547,
      "within_2_kj_mol": 16,
      "comparator_mae_over_flux_mae": 11.587652429757686,
      "flux_mae_reduction_kj_mol": 8.886173469387753,
      "flux_mae_reduction_percent": 91.37012431066755
    },
    {
      "label": "GAFF2 (gaff-2.11, AmberTools 25.1)",
      "n": 98,
      "mae_kj_mol": 11.041204081632653,
      "rmse_kj_mol": 17.321271414309148,
      "within_2_kj_mol": 24,
      "comparator_mae_over_flux_mae": 13.15531726058041,
      "flux_mae_reduction_kj_mol": 10.201908163265305,
      "flux_mae_reduction_percent": 92.3985109580255
    },
    {
      "label": "MMFF94 (RDKit)",
      "n": 98,
      "mae_kj_mol": 14.076826530612244,
      "rmse_kj_mol": 34.20110597940198,
      "within_2_kj_mol": 25,
      "comparator_mae_over_flux_mae": 16.772185140606183,
      "flux_mae_reduction_kj_mol": 13.237530612244896,
      "flux_mae_reduction_percent": 94.03774766605125
    }
  ],
  "change_from_existing_predictions": {
    "absolute": 0,
    "relative_percent": 0,
    "new_physical_predictions": false
  },
  "timing_comparison_available": false
}