| { |
| "_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] |
| } |
| } |
|
|
