{
  "packet_id": "explicit_solvation_benchmark_packet_2026-03-05",
  "public_export_date_utc": "2026-03-05T22:00:25Z",
  "module": "Explicit Solvation",
  "benchmark": "Water Hydration Free Energy",
  "dataset": "FreeSolv v0.52 screening subset",
  "case_count": 642,
  "metrics": {
    "mae_kcal_mol": 0.3295,
    "rmse_kcal_mol": 0.4593,
    "mae_kJ_mol": 1.3787,
    "rmse_kJ_mol": 1.9219,
    "pearson_r": 0.9928,
    "r_squared": 0.9857,
    "median_abs_error_kcal_mol": 0.2427,
    "max_abs_error_kcal_mol": 2.4019,
    "within_uncertainty_fraction": 0.7492
  },
  "coverage": {
    "externally_benchmarked": [
      "Water (TIP3P)",
      "Water (TIP4P)"
    ],
    "regression_covered_nonwater": [
      "Methanol",
      "Ethanol",
      "Acetonitrile",
      "DMSO"
    ]
  },
  "sanitized_public_export": true,
  "artifact_hashes_sha256": {
    "summary_json": "de11039e500c8babf22951d9fd0ea54532ac0453dfa0e226dc496d9f2a96e5a2",
    "cases_csv": "c53288a3abe3ef0821e0e5d944dd1b5d7a9713656bb9a7d022470949820d9b9f",
    "cases_json": "f6e52f8991d1a59ed29f42ad820e458b62e9ea8224251e32864b5bc45cde6741",
    "error_breakdown_md": "f94e874eb37ecc944239c1a4fe6979b4a5b4a0d8b8bd0486d52a925755c22bc2",
    "methodology_md": "14dff3f9af086b98fc9ef31e961efddd5c7cd3d40e8bc807b4ee8c8994acd061"
  }
}