{
  "benchmark": "FluxMateria Experimental Reference Benchmark",
  "published_on": "2026-05-13",
  "scope": "validated atomic and molecular scalar property targets",
  "policy": "raw Flux first-principles outputs only; no fitting, no training, no DFT/computed-only targets",
  "official_score_uses": "raw Flux value vs embedded experimental/reference value",
  "official_score_excludes": [
    "fitted or calibrated corrections",
    "training-derived predictions",
    "DFT or computed-only targets",
    "rows without validation flags",
    "rows without explicit reference values"
  ],
  "coverage": {
    "target_families": 11,
    "atomic_target_families": 5,
    "molecular_target_families": 6,
    "scored_targets": 1483
  },
  "aggregate": {
    "weighted_raw_mape_pct": 0.17600868496806538
  },
  "target_families": [
    {
      "name": "Atomic ionization energy",
      "n": 86,
      "unit": "eV",
      "raw_mape_pct": 0.1489876861755788,
      "raw_mae": 0.010963139534883735,
      "reference_basis": "atomic spectroscopy references"
    },
    {
      "name": "Atomic electron affinity",
      "n": 80,
      "unit": "eV",
      "raw_mape_pct": 0.5177922491586229,
      "raw_mae": 0.004811250000000003,
      "reference_basis": "electron-affinity references"
    },
    {
      "name": "Atomic covalent radius",
      "n": 86,
      "unit": "pm",
      "raw_mape_pct": 0.3564071090915204,
      "raw_mae": 0.49593023255813895,
      "reference_basis": "covalent-radius references"
    },
    {
      "name": "Atomic polarizability",
      "n": 94,
      "unit": "A^3",
      "raw_mape_pct": 0.056033175100050674,
      "raw_mae": 0.007837234042553081,
      "reference_basis": "atomic polarizability references"
    },
    {
      "name": "Atomic electronegativity",
      "n": 15,
      "unit": "Pauling",
      "raw_mape_pct": 0.0,
      "raw_mae": 0.0,
      "reference_basis": "validated Pauling-scale references"
    },
    {
      "name": "Molecular bond length",
      "n": 330,
      "unit": "pm",
      "raw_mape_pct": 0.1303130412154517,
      "raw_mae": 0.1965757575757573,
      "reference_basis": "experimental/reference bond lengths"
    },
    {
      "name": "Molecular bond angle",
      "n": 149,
      "unit": "deg",
      "raw_mape_pct": 0.06418367912571477,
      "raw_mae": 0.06918859060402618,
      "reference_basis": "experimental/reference bond angles"
    },
    {
      "name": "Molecular dipole moment",
      "n": 184,
      "unit": "D",
      "raw_mape_pct": 0.2952159690585776,
      "raw_mae": 0.0043891304347825925,
      "reference_basis": "experimental/reference dipole moments"
    },
    {
      "name": "Expanded dipole moment",
      "n": 158,
      "unit": "D",
      "raw_mape_pct": 0.23743509707608804,
      "raw_mae": 0.006411392405063306,
      "reference_basis": "experimental/reference dipole moments"
    },
    {
      "name": "Molecular polarizability",
      "n": 151,
      "unit": "A^3",
      "raw_mape_pct": 0.16559233472170334,
      "raw_mae": 0.009834437086092697,
      "reference_basis": "molecular polarizability references"
    },
    {
      "name": "Molecular ionization energy",
      "n": 150,
      "unit": "eV",
      "raw_mape_pct": 0.00973887362645223,
      "raw_mae": 0.0010400000000000927,
      "reference_basis": "molecular ionization references"
    }
  ],
  "notes": [
    "This public summary omits implementation details and private repository structure.",
    "The benchmark covers scalar atomic and molecular properties only.",
    "Spatial density, visualization output, and 3D molecular shape are outside this benchmark scope."
  ],
  "runtime_context": [
    {
      "method_family": "FluxMateria raw formula engines",
      "runtime_posture": "closed-form Flux physics formula evaluation; cached values are convenience artifacts from the same formulas",
      "benchmark_relevance": "official score on this page"
    },
    {
      "method_family": "DFT / Kohn-Sham electronic structure",
      "runtime_posture": "self-consistent electronic-structure jobs; conventional diagonalization is commonly the expensive step",
      "benchmark_relevance": "would require a separate fixed protocol and target-family score"
    },
    {
      "method_family": "Semiempirical quantum methods",
      "runtime_posture": "fast approximate quantum methods for broad screening",
      "benchmark_relevance": "not counted in the no-fit Flux score"
    },
    {
      "method_family": "Classical force fields",
      "runtime_posture": "very fast molecular mechanics",
      "benchmark_relevance": "not a general route to every scalar quantum observable in this panel"
    },
    {
      "method_family": "ML potentials / learned surrogates",
      "runtime_posture": "fast inference after training",
      "benchmark_relevance": "training-derived predictions are excluded from this benchmark score"
    }
  ]
}