{
  "generator": "scripts/grade_against_datasheets.py",
  "post_hoc": true,
  "bars": {
    "surface_tension": "\u00b115%",
    "dielectric_constant": "\u00b125%"
  },
  "published_values": "data/raw/datasheets/manufacturer_properties.json",
  "third_party_rows": [
    {
      "quantity": "surface tension (mN/m)",
      "product": "Chemours Opteon SF33",
      "cas": "692-49-9",
      "predicted": 16.06,
      "published": 13.0,
      "rel_err": 0.2354,
      "bar": "within \u00b115%",
      "verdict": "FAIL",
      "prediction_source": "GAFF2 slab MD, raw, n=4 seeds"
    },
    {
      "quantity": "surface tension (mN/m)",
      "product": "Chemours Opteon SF33",
      "cas": "692-49-9",
      "predicted": 21.87,
      "published": 13.0,
      "rel_err": 0.6823,
      "bar": "within \u00b115%",
      "verdict": "FAIL",
      "prediction_source": "GAFF2 MD x pentane-fitted offset 1.362"
    },
    {
      "quantity": "dielectric constant",
      "product": "Chemours Opteon SF33",
      "cas": "692-49-9",
      "predicted": 2.0,
      "published": 32.0,
      "rel_err": -0.9375,
      "bar": "within \u00b125%",
      "verdict": "FAIL",
      "prediction_source": "group-contribution estimator (objective_v2.estimate_epsilon)"
    },
    {
      "quantity": "dielectric constant",
      "product": "Chemours Opteon SF33",
      "cas": "692-49-9",
      "predicted": 2.577,
      "published": 32.0,
      "rel_err": -0.9195,
      "bar": "within \u00b125%",
      "verdict": "FAIL",
      "prediction_source": "cubic-box Neumann-dipole MD property card"
    },
    {
      "quantity": "surface tension (mN/m)",
      "product": "3M Novec 649",
      "cas": "756-13-8",
      "predicted": 18.62,
      "published": 10.8,
      "rel_err": 0.7241,
      "bar": "within \u00b115%",
      "verdict": "FAIL",
      "prediction_source": "GAFF2 slab MD, raw, n=3 seeds"
    },
    {
      "quantity": "surface tension (mN/m)",
      "product": "3M Novec 649",
      "cas": "756-13-8",
      "predicted": 25.36,
      "published": 10.8,
      "rel_err": 1.3481,
      "bar": "within \u00b115%",
      "verdict": "FAIL",
      "prediction_source": "GAFF2 MD x pentane-fitted offset 1.362"
    },
    {
      "quantity": "dielectric constant",
      "product": "3M Novec 649",
      "cas": "756-13-8",
      "predicted": 18.0,
      "published": 1.8,
      "rel_err": 9.0,
      "bar": "within \u00b125%",
      "verdict": "FAIL",
      "prediction_source": "group-contribution estimator (objective_v2.estimate_epsilon)"
    },
    {
      "quantity": "dielectric constant",
      "product": "3M Novec 649",
      "cas": "756-13-8",
      "predicted": 1.135,
      "published": 1.8,
      "rel_err": -0.3694,
      "bar": "within \u00b125%",
      "verdict": "FAIL",
      "prediction_source": "cubic-box Neumann-dipole MD property card"
    },
    {
      "quantity": "dielectric constant",
      "product": "3M Fluorinert FC-72",
      "cas": "355-42-0",
      "predicted": 2.0,
      "published": 1.75,
      "rel_err": 0.1429,
      "bar": "within \u00b125%",
      "verdict": "PASS",
      "prediction_source": "group-contribution estimator (objective_v2.estimate_epsilon)"
    }
  ],
  "summary": {
    "n": 9,
    "pass": 1,
    "fail": 8
  },
  "literature_tier_rows": [
    {
      "quantity": "surface tension (mN/m)",
      "product": "pentane",
      "cas": "109-66-0",
      "predicted": 11.38,
      "published": 15.5,
      "rel_err": -0.2658,
      "bar": "within \u00b115%",
      "verdict": "FAIL",
      "prediction_source": "GAFF2 slab MD, raw, n=4 (bar: repo-recorded literature, source unrecorded)"
    },
    {
      "quantity": "surface tension (mN/m)",
      "product": "DMC",
      "cas": "616-38-6",
      "predicted": 27.1,
      "published": 28.4,
      "rel_err": -0.0458,
      "bar": "within \u00b115%",
      "verdict": "PASS",
      "prediction_source": "GAFF2 slab MD, raw, n=4 (bar: repo-recorded literature, source unrecorded)"
    },
    {
      "quantity": "surface tension (mN/m)",
      "product": "methanol",
      "cas": "67-56-1",
      "predicted": 11.48,
      "published": 22.1,
      "rel_err": -0.4805,
      "bar": "within \u00b115%",
      "verdict": "FAIL",
      "prediction_source": "GAFF2 slab MD, raw, n=4 (bar: repo-recorded literature, source unrecorded)"
    },
    {
      "quantity": "surface tension (mN/m)",
      "product": "TriEG",
      "cas": "112-27-6",
      "predicted": 37.7,
      "published": 45.2,
      "rel_err": -0.1659,
      "bar": "within \u00b115%",
      "verdict": "FAIL",
      "prediction_source": "GAFF2 slab MD, raw, n=4 (bar: repo-recorded literature, source unrecorded)"
    }
  ],
  "honesty": "Post-hoc grades: every prediction predates the bar, and the bars were chosen after the published values were read. They measure how far this pipeline sits from manufacturer data; they are not pre-registered tests. The pre-registered runs are in docs/prereg/."
}