| { |
| "level_of_theory": "DFT wB97X-D3/def2-TZVP (Entos Qcore 0.8.17) + semi-empirical GFN1-xTB; NO forces in this release", |
| "units": { |
| "pos": "angstrom", |
| "energies": "eV on access (raw Hartree stored)" |
| }, |
| "entity": "parent molecule (mol_id); 15 mol_ids split into sub-entities where their conformers disagree on element ordering", |
| "n_entities": 212920, |
| "n_source_mol_ids": 212905, |
| "n_conformers": 2338891, |
| "atoms_per_molecule": { |
| "min": 1, |
| "max": 74, |
| "mean": 39.51 |
| }, |
| "conformers_per_molecule": { |
| "min": 1, |
| "max": 35, |
| "mean": 10.98, |
| "n_single_conformer_entities": 44633 |
| }, |
| "total_atoms_stored": 8412013, |
| "total_conformer_atoms": 104965964, |
| "elements": { |
| "count": 17, |
| "atomic_numbers": [ |
| 1, |
| 3, |
| 5, |
| 6, |
| 7, |
| 8, |
| 9, |
| 11, |
| 12, |
| 14, |
| 15, |
| 16, |
| 17, |
| 19, |
| 20, |
| 35, |
| 53 |
| ], |
| "symbols": [ |
| "H", |
| "Li", |
| "B", |
| "C", |
| "N", |
| "O", |
| "F", |
| "Na", |
| "Mg", |
| "Si", |
| "P", |
| "S", |
| "Cl", |
| "K", |
| "Ca", |
| "Br", |
| "I" |
| ], |
| "atom_counts_per_entity_vector": { |
| "H": 3624716, |
| "Li": 1968, |
| "B": 8685, |
| "C": 3126319, |
| "N": 512940, |
| "O": 759200, |
| "F": 89487, |
| "Na": 1728, |
| "Mg": 512, |
| "Si": 24326, |
| "P": 55930, |
| "S": 101773, |
| "Cl": 52899, |
| "K": 1357, |
| "Ca": 488, |
| "Br": 27943, |
| "I": 21742 |
| }, |
| "atom_counts_per_conformer_exact": { |
| "H": 46126273, |
| "Li": 34130, |
| "B": 45626, |
| "C": 42128975, |
| "N": 6441615, |
| "O": 7238410, |
| "F": 900193, |
| "Na": 30102, |
| "Mg": 6553, |
| "Si": 62135, |
| "P": 242425, |
| "S": 891897, |
| "Cl": 545514, |
| "K": 4724, |
| "Ca": 3584, |
| "Br": 174735, |
| "I": 89073 |
| } |
| }, |
| "charge": { |
| "min": -8, |
| "max": 6, |
| "n_charged_conformers": 191946, |
| "n_charged_entities": 41477, |
| "distribution": { |
| "-8": 2, |
| "-7": 6, |
| "-6": 79, |
| "-5": 238, |
| "-4": 1287, |
| "-3": 5424, |
| "-2": 21541, |
| "-1": 67683, |
| "0": 2146945, |
| "1": 60535, |
| "2": 24916, |
| "3": 8065, |
| "4": 1771, |
| "5": 361, |
| "6": 38 |
| } |
| }, |
| "subsets": { |
| "vocab": [ |
| "conformers", |
| "jsch", |
| "protomers", |
| "qm7bprotomers", |
| "saltcomplex", |
| "small", |
| "ssi" |
| ], |
| "conformers": { |
| "conformers": 1771030, |
| "jsch": 142, |
| "protomers": 185244, |
| "qm7bprotomers": 30622, |
| "saltcomplex": 249496, |
| "small": 94569, |
| "ssi": 7788 |
| }, |
| "entities": { |
| "conformers": 116935, |
| "jsch": 142, |
| "protomers": 16773, |
| "qm7bprotomers": 9428, |
| "saltcomplex": 21305, |
| "small": 40549, |
| "ssi": 7788 |
| } |
| }, |
| "splits": { |
| "test_set": { |
| "conformers": 15120, |
| "entities": 998 |
| }, |
| "test_set_plus": { |
| "conformers": 55023, |
| "entities": 8743 |
| }, |
| "prelim_1": { |
| "conformers": 235224, |
| "entities": 21120 |
| }, |
| "training_set_plus": { |
| "conformers": 2268748, |
| "entities": 203179 |
| } |
| }, |
| "energy_dft_raw_hartree": { |
| "min": -21127.445811038782, |
| "max": 0.0, |
| "n_nonfinite": 0 |
| }, |
| "energy_gfn1_xtb_raw_hartree": { |
| "min": -173.9577021317025, |
| "max": 0.2350495, |
| "n_nonfinite": 7185 |
| }, |
| "reference_vectors_hartree": { |
| "dft": { |
| "per_element": { |
| "H": -0.6026479353834983, |
| "Li": -7.5963897781048075, |
| "B": -24.94374564126077, |
| "C": -38.108348219406494, |
| "N": -54.74484112240961, |
| "O": -75.22366613572312, |
| "F": -99.86024286746968, |
| "Na": -162.34749978494253, |
| "Mg": -200.1577026418641, |
| "Si": -289.48821347128086, |
| "P": -341.43536290746, |
| "S": -398.18870240768314, |
| "Cl": -460.2023385078044, |
| "K": -600.0456342201389, |
| "Ca": -677.2447175492704, |
| "Br": -2574.1881814248, |
| "I": -297.7253266143444 |
| }, |
| "per_charge": 0.1879831105192375 |
| }, |
| "xtb1": { |
| "per_element": { |
| "H": -0.5208329572193469, |
| "Li": -1.7461316517027963, |
| "B": -1.5424501004892115, |
| "C": -1.9929689619492361, |
| "N": -3.075480397103448, |
| "O": -4.603880722540708, |
| "F": -5.1617902995225675, |
| "Na": -2.093343480346613, |
| "Mg": -2.9610922955833905, |
| "Si": -2.103732126500686, |
| "P": -2.9585541828639066, |
| "S": -3.6296984208737126, |
| "Cl": -4.347008992761528, |
| "K": 0.11038325938693637, |
| "Ca": -2.5858094976849144, |
| "Br": -4.077201157275853, |
| "I": -4.302467838450668 |
| }, |
| "per_charge": 0.003130739317122694 |
| }, |
| "delta": { |
| "per_element": { |
| "H": -0.08186425735912417, |
| "Li": -5.850749233319959, |
| "B": -23.401280457365118, |
| "C": -36.11531229104134, |
| "N": -51.66940632377766, |
| "O": -70.61988109493487, |
| "F": -94.69855241016293, |
| "Na": -160.2544687516791, |
| "Mg": -197.19668675487588, |
| "Si": -287.3842990270048, |
| "P": -338.4766320857958, |
| "S": -394.55916256733974, |
| "Cl": -455.8555149233079, |
| "K": -600.1557885996541, |
| "Ca": -674.6566202791777, |
| "Br": -2570.111276660659, |
| "I": -293.42298880012567 |
| }, |
| "per_charge": 0.18549340465611394 |
| } |
| }, |
| "hartree_to_eV": 27.211386245988, |
| "bounding_box_extent_angstrom_exact": { |
| "side_min": 0.0, |
| "side_max": 281.5433349609375, |
| "diagonal_min": 0.0, |
| "diagonal_max": 316.7602233886719, |
| "largest_diagonal_entity_id": "saltcomplex_3753_CHEMBL3084413_Chloride", |
| "largest_diagonal_subset": "saltcomplex", |
| "exhaustive": true, |
| "n_conformers": 2338891 |
| }, |
| "bounding_box_extent_angstrom_sampled": { |
| "side_min": 0.19543133676052094, |
| "side_max": 94.33129072189331, |
| "diagonal_min": 2.223905484184143, |
| "diagonal_max": 95.07935676085008 |
| }, |
| "energy_dft_referenced_eV_sampled": { |
| "min": -13.332751436768817, |
| "max": 58.51679954015911, |
| "mean": 0.08300002825097383 |
| }, |
| "sample_size_for_distributions": 8000 |
| } |
