{
  "description": "Chart data derived from existing public benchmark exports; no new predictions.",
  "sources": [
    {
      "path": "benchmarks/data/dft_crosscheck_tier1_benchmark.json",
      "sha256": "7a31c1367937da36bb15addf66a67307ec145f069cc7106d6563c6ea2e747ad7"
    },
    {
      "path": "benchmarks/data/dft_crosscheck_tier3_engine_panel.json",
      "sha256": "d92919fa8a75cdd1f0096ab96f75f3c47a562f3b7090ed0544a61a8c075a3e6d"
    },
    {
      "path": "benchmarks/data/torsion_barriers_benchmark.json",
      "sha256": "3bd2992c87d11cd68a0f4c02c6bf9fcbc2070c9e44d265fc9ce63ba1e58230c3"
    },
    {
      "path": "benchmarks/dft-cross-check.html",
      "sha256": "53f9ed8352d62588dfb9f27104fc0f02396a49496e248032acd79ad3a8701be4"
    }
  ],
  "materials_output_counts": {
    "structural": 5,
    "mechanical": 8,
    "thermal": 10,
    "electronic": 8,
    "optical": 5,
    "magnetic": 4
  },
  "materials_output_count": 40,
  "reported_batch_timing": {
    "n_materials": 15,
    "flux_seconds_including_startup": 1.4,
    "dft_pbe_eos_seconds": 1326.0,
    "ratio_from_rounded_totals": 947.1428571428572,
    "source": "DFT cross-check page, Tier 2 total wall-time row",
    "scope": "PBE screening setup; 7 of 15 EOS fits converged. Not a timed 40-property DFT suite."
  },
  "tier1_band_gap": {
    "source_date": "2026-05-08T15:57:10Z",
    "n_shared": 10,
    "flux_mape_pct": 8.12371774843313,
    "dft_mape_pct": 37.53113801328601,
    "absolute_reduction_percentage_points": 29.40742026485288,
    "relative_reduction_percent": 78.35472575982818,
    "rows": [
      {
        "material": "Si-diamond",
        "flux_error_pct": 0.13279221645656758,
        "dft_error_pct": 18.260937434343738
      },
      {
        "material": "Ge-diamond",
        "flux_error_pct": 0.11945396106781692,
        "dft_error_pct": 35.268705886314045
      },
      {
        "material": "GaAs-zb",
        "flux_error_pct": 0.07384609074263526,
        "dft_error_pct": 14.952752910475608
      },
      {
        "material": "GaN-wz",
        "flux_error_pct": 1.1173686212065936,
        "dft_error_pct": 46.285567450277895
      },
      {
        "material": "ZnO-wz",
        "flux_error_pct": 0.7962491782398606,
        "dft_error_pct": 72.35709180783516
      },
      {
        "material": "MgO-rs",
        "flux_error_pct": 26.63553359290788,
        "dft_error_pct": 60.027796166492266
      },
      {
        "material": "TiO2-rutile",
        "flux_error_pct": 11.098146357601358,
        "dft_error_pct": 41.71134221496381
      },
      {
        "material": "NaCl-rs",
        "flux_error_pct": 6.61257343782784,
        "dft_error_pct": 37.42090840482955
      },
      {
        "material": "hBN-hex",
        "flux_error_pct": 33.34798758307461,
        "dft_error_pct": 35.61367389263278
      },
      {
        "material": "MoS2-2H",
        "flux_error_pct": 1.3032264452061293,
        "dft_error_pct": 13.412603964695224
      }
    ]
  },
  "torsion_within_2_kj_mol": {
    "n_shared": 98,
    "counts": {
      "flux_kJmol": 88,
      "openff_sage_2_2_kJmol": 16,
      "gaff2_kJmol": 24,
      "mmff94_kJmol": 25
    }
  },
  "change_from_existing_predictions": {
    "absolute": 0,
    "relative_percent": 0
  }
}