{
    "_comment": [
        "Query configuration for generate_ground_truth.py.",
        "",
        "molecule_range: [start, end) — 0-indexed, half-open range into",
        "  the 'molecules' array from input_data.json.",
        "reaction_range: same semantics for the 'reactions' array.",
        "",
        "Ranges that exceed available data are clamped with a warning.",
        "",
        "Expanded config for the 20-molecule, 10-reaction input_data.json.",
        "Targets 40 total evaluation queries with even coverage across",
        "12 driver/input-based categories and both calculators.",
        "",
        "Categories (auto-derived from config key + driver):",
        "  smiles_lookup, optimization_from_name, vibrations_from_name,",
        "  thermochemistry_from_name, dipole_from_name, energy_from_name,",
        "  optimization_from_smiles, vibrations_from_smiles,",
        "  thermochemistry_from_smiles, dipole_from_smiles,",
        "  energy_from_smiles, reaction_energy",
        "",
        "Molecule index reference:",
        "   0: sulfur dioxide     7: hydrogen gas      14: carbonic acid",
        "   1: nitrogen peroxide  8: oxygen            15: propane",
        "   2: water              9: ammonia           16: formic acid",
        "   3: carbon dioxide    10: ethene            17: sulfur trioxide",
        "   4: carbon monoxide   11: ethane            18: acetic acid",
        "   5: nitrogen          12: ethanol           19: acetamide",
        "   6: methane           13: hydrogen peroxide"
    ],

    "molecule_queries": {
        "molecule_name_to_smiles": {
            "molecule_range": [0, 4]
        },
        "name_to_ase": [
            {
                "driver": "opt",
                "calculator": "mace_mp",
                "molecule_range": [0, 1]
            },
            {
                "driver": "vib",
                "calculator": "mace_mp",
                "molecule_range": [2, 3]
            },
            {
                "driver": "thermo",
                "calculator": "GFN2-xTB",
                "temperature": 800,
                "molecule_range": [3, 4]
            },
            {
                "driver": "dipole",
                "calculator": "GFN2-xTB",
                "molecule_range": [4, 5]
            },
            {
                "driver": "energy",
                "calculator": "mace_mp",
                "molecule_range": [5, 6]
            },
            {
                "driver": "opt",
                "calculator": "GFN2-xTB",
                "molecule_range": [10, 11]
            },
            {
                "driver": "vib",
                "calculator": "GFN2-xTB",
                "molecule_range": [12, 13]
            },
            {
                "driver": "thermo",
                "calculator": "mace_mp",
                "temperature": 500,
                "molecule_range": [6, 7]
            },
            {
                "driver": "dipole",
                "calculator": "GFN2-xTB",
                "molecule_range": [9, 10]
            },
            {
                "driver": "energy",
                "calculator": "GFN2-xTB",
                "molecule_range": [6, 7]
            }
        ],
        "name_to_ase_extract": [
            {
                "driver": "energy",
                "calculator": "mace_mp",
                "molecule_range": [5, 6]
            },
            {
                "driver": "opt",
                "calculator": "GFN2-xTB",
                "molecule_range": [15, 16]
            },
            {
                "driver": "thermo",
                "calculator": "mace_mp",
                "temperature": 500,
                "molecule_range": [9, 10]
            },
            {
                "driver": "energy",
                "calculator": "GFN2-xTB",
                "molecule_range": [11, 12]
            },
            {
                "driver": "opt",
                "calculator": "mace_mp",
                "molecule_range": [12, 13]
            },
            {
                "driver": "thermo",
                "calculator": "GFN2-xTB",
                "temperature": 300,
                "molecule_range": [15, 16]
            }
        ],
        "smiles_to_ase": [
            {
                "driver": "opt",
                "calculator": "mace_mp",
                "molecule_range": [0, 1]
            },
            {
                "driver": "vib",
                "calculator": "mace_mp",
                "molecule_range": [2, 3]
            },
            {
                "driver": "thermo",
                "calculator": "GFN2-xTB",
                "temperature": 800,
                "molecule_range": [3, 4]
            },
            {
                "driver": "dipole",
                "calculator": "GFN2-xTB",
                "molecule_range": [4, 5]
            },
            {
                "driver": "energy",
                "calculator": "mace_mp",
                "molecule_range": [5, 6]
            },
            {
                "driver": "energy",
                "calculator": "GFN2-xTB",
                "molecule_range": [11, 12]
            },
            {
                "driver": "dipole",
                "calculator": "GFN2-xTB",
                "molecule_range": [16, 17]
            }
        ],
        "smiles_to_ase_extract": [
            {
                "driver": "opt",
                "calculator": "GFN2-xTB",
                "molecule_range": [4, 5]
            },
            {
                "driver": "vib",
                "calculator": "mace_mp",
                "molecule_range": [13, 14]
            },
            {
                "driver": "thermo",
                "calculator": "GFN2-xTB",
                "temperature": 300,
                "molecule_range": [19, 20]
            }
        ]
    },

    "reaction_queries": {
        "reaction_range": [0, 10],
        "calculators": ["mace_mp", "GFN2-xTB"],
        "temperatures": [300.0, 400.0, 500.0]
    }
}