{ "level_of_theory": "wB97M-V/def2-TZVPD (ORCA 6, VV10, gas-phase)", "units": { "pos": "angstrom", "energy": "eV (absolute total)", "forces": "eV/Ang", "charge": "e", "spin": "multiplicity (2S+1)" }, "splits": { "4m": { "n_structures": 3986754, "labeled": true, "atoms_per_structure": { "min": 2, "max": 350, "mean": 54.9 }, "elements": { "count": 83, "atomic_numbers": [ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 ], "symbols": [ "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi" ] }, "charge": { "min": -10, "max": 10 }, "spin": { "min": 1, "max": 11 }, "unrestricted_fraction": 0.516, "bounding_box_extent_angstrom": { "side_min": 0.0, "side_max": 54.14426040649414, "diagonal_min": 1.9104738374058983, "diagonal_max": 67.69016301526874 }, "has_charges": true, "has_spins": true, "n_domains": 10, "by_data_id": { "ani2x": { "n_samples": 215642, "atoms_min": 2, "atoms_max": 56, "atoms_mean": 15.2, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Small neutral organic molecules H,C,N,O,F,S,Cl (ANI-2x, recomputed)" }, "biomolecules": { "n_samples": 799988, "atoms_min": 2, "atoms_max": 350, "atoms_mean": 72.6, "charge_min": -9, "charge_max": 7, "spin_min": 1, "spin_max": 6, "description": "Protein/ligand/nucleic-acid systems + solvated fragments (BioLiP2/PDB + docked ligands)" }, "elytes": { "n_samples": 799799, "atoms_min": 2, "atoms_max": 350, "atoms_mean": 83.4, "charge_min": -10, "charge_max": 10, "spin_min": 1, "spin_max": 11, "description": "Electrolyte ion/solvent clusters, ionic liquids, molten salts, redox couples, interfaces" }, "geom_orca6": { "n_samples": 199805, "atoms_min": 5, "atoms_max": 165, "atoms_mean": 51.7, "charge_min": -4, "charge_max": 3, "spin_min": 1, "spin_max": 1, "description": "Drug-like molecule conformers (GEOM, recomputed)" }, "metal_complexes": { "n_samples": 797122, "atoms_min": 4, "atoms_max": 242, "atoms_mean": 73.1, "charge_min": -2, "charge_max": 4, "spin_min": 1, "spin_max": 11, "description": "TM/main-group-metal/lanthanide coordination complexes + metal-centered reactions" }, "orbnet_denali": { "n_samples": 51102, "atoms_min": 2, "atoms_max": 74, "atoms_mean": 45.1, "charge_min": -4, "charge_max": 5, "spin_min": 1, "spin_max": 1, "description": "Drug-like molecules & conformers + salt complexes (OrbNet Denali, recomputed)" }, "reactivity": { "n_samples": 789845, "atoms_min": 2, "atoms_max": 217, "atoms_mean": 17.5, "charge_min": -4, "charge_max": 5, "spin_min": 1, "spin_max": 6, "description": "Reactive / bond-breaking organic geometries (ANI-1xBB)" }, "rgd": { "n_samples": 75316, "atoms_min": 4, "atoms_max": 33, "atoms_mean": 17.8, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Organic reaction geometries \u2014 reactants/products/TS (RGD1, recomputed)" }, "spice": { "n_samples": 44404, "atoms_min": 2, "atoms_max": 110, "atoms_mean": 34.9, "charge_min": -5, "charge_max": 2, "spin_min": 1, "spin_max": 1, "description": "Small drug-like molecules, dipeptides, solvated amino acids, DES, PubChem (SPICE 2.x)" }, "trans1x": { "n_samples": 213731, "atoms_min": 4, "atoms_max": 23, "atoms_mean": 13.9, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Organic reaction pathways / transition states (Transition-1x, recomputed)" } }, "sample_size_for_distributions": 8000, "energy_total_eV": { "min": -6357385.708416562, "max": -24.370624844807207, "mean": -68056.58062361788 }, "energy_referenced_eV": { "min": -49.80717086791992, "max": 141.2354278564453, "mean": 1.9434729349867703 }, "force_magnitude_eV_per_Ang": { "min": 0.00017890683780483058, "max": 48.65237168466322, "mean": 1.0730571367752146 } }, "val": { "n_structures": 2762021, "labeled": true, "atoms_per_structure": { "min": 2, "max": 350, "mean": 102.6 }, "elements": { "count": 83, "atomic_numbers": [ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 ], "symbols": [ "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi" ] }, "charge": { "min": -10, "max": 10 }, "spin": { "min": 1, "max": 11 }, "unrestricted_fraction": 0.1904, "bounding_box_extent_angstrom": { "side_min": 0.0717409998178482, "side_max": 105.75955200195312, "diagonal_min": 3.4259963776527442, "diagonal_max": 140.37037010289552 }, "has_charges": true, "has_spins": true, "n_domains": 8, "by_data_id": { "ani2x": { "n_samples": 2952, "atoms_min": 7, "atoms_max": 48, "atoms_mean": 20.1, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Small neutral organic molecules H,C,N,O,F,S,Cl (ANI-2x, recomputed)" }, "biomolecules": { "n_samples": 607622, "atoms_min": 11, "atoms_max": 350, "atoms_mean": 149.9, "charge_min": -10, "charge_max": 7, "spin_min": 1, "spin_max": 7, "description": "Protein/ligand/nucleic-acid systems + solvated fragments (BioLiP2/PDB + docked ligands)" }, "elytes": { "n_samples": 1700213, "atoms_min": 2, "atoms_max": 350, "atoms_mean": 100.8, "charge_min": -10, "charge_max": 10, "spin_min": 1, "spin_max": 11, "description": "Electrolyte ion/solvent clusters, ionic liquids, molten salts, redox couples, interfaces" }, "geom_orca6": { "n_samples": 5955, "atoms_min": 8, "atoms_max": 114, "atoms_mean": 39.3, "charge_min": -3, "charge_max": 1, "spin_min": 1, "spin_max": 1, "description": "Drug-like molecule conformers (GEOM, recomputed)" }, "metal_complexes": { "n_samples": 192537, "atoms_min": 3, "atoms_max": 249, "atoms_mean": 71.2, "charge_min": -2, "charge_max": 4, "spin_min": 1, "spin_max": 11, "description": "TM/main-group-metal/lanthanide coordination complexes + metal-centered reactions" }, "orbnet_denali": { "n_samples": 19359, "atoms_min": 2, "atoms_max": 74, "atoms_mean": 39.4, "charge_min": -6, "charge_max": 5, "spin_min": 1, "spin_max": 1, "description": "Drug-like molecules & conformers + salt complexes (OrbNet Denali, recomputed)" }, "reactivity": { "n_samples": 223753, "atoms_min": 4, "atoms_max": 173, "atoms_mean": 24.3, "charge_min": -4, "charge_max": 3, "spin_min": 1, "spin_max": 6, "description": "Reactive / bond-breaking organic geometries (ANI-1xBB)" }, "spice": { "n_samples": 9630, "atoms_min": 7, "atoms_max": 110, "atoms_mean": 59.7, "charge_min": -3, "charge_max": 3, "spin_min": 1, "spin_max": 1, "description": "Small drug-like molecules, dipeptides, solvated amino acids, DES, PubChem (SPICE 2.x)" } }, "sample_size_for_distributions": 8000, "energy_total_eV": { "min": -6603070.425880891, "max": -1787.0697310287421, "mean": -138781.9424722609 }, "energy_referenced_eV": { "min": -43.92561340332031, "max": 196.7283172607422, "mean": 0.8044234390039928 }, "force_magnitude_eV_per_Ang": { "min": 0.0002702056614449795, "max": 49.37394313143286, "mean": 0.9683688866712599 } }, "val_neutral": { "n_structures": 27697, "labeled": true, "atoms_per_structure": { "min": 2, "max": 110, "mean": 44.7 }, "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" ] }, "charge": { "min": 0, "max": 0 }, "spin": { "min": 1, "max": 1 }, "unrestricted_fraction": 0.0, "bounding_box_extent_angstrom": { "side_min": 2.499999936844688e-05, "side_max": 81.0532898902893, "diagonal_min": 3.22549479164946, "diagonal_max": 89.60927151723902 }, "has_charges": true, "has_spins": false, "n_domains": 4, "by_data_id": { "ani2x": { "n_samples": 2952, "atoms_min": 7, "atoms_max": 48, "atoms_mean": 20.1, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Small neutral organic molecules H,C,N,O,F,S,Cl (ANI-2x, recomputed)" }, "geom_orca6": { "n_samples": 5304, "atoms_min": 8, "atoms_max": 85, "atoms_mean": 38.6, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Drug-like molecule conformers (GEOM, recomputed)" }, "orbnet_denali": { "n_samples": 13072, "atoms_min": 2, "atoms_max": 74, "atoms_mean": 44.8, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Drug-like molecules & conformers + salt complexes (OrbNet Denali, recomputed)" }, "spice": { "n_samples": 6369, "atoms_min": 27, "atoms_max": 110, "atoms_mean": 61.0, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Small drug-like molecules, dipeptides, solvated amino acids, DES, PubChem (SPICE 2.x)" } }, "sample_size_for_distributions": 8000, "energy_total_eV": { "min": -523348.10850456625, "max": -1792.319878854117, "mean": -61808.883153138275 }, "energy_referenced_eV": { "min": -21.41766929626465, "max": 91.71666717529297, "mean": 2.01056403962657 }, "force_magnitude_eV_per_Ang": { "min": 0.0006713765504333621, "max": 49.86950051385487, "mean": 1.3887082253402683 } }, "test": { "n_structures": 2805046, "labeled": false, "atoms_per_structure": { "min": 2, "max": 350, "mean": 121.9 }, "elements": { "count": 83, "atomic_numbers": [ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 ], "symbols": [ "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi" ] }, "charge": { "min": -10, "max": 10 }, "spin": { "min": 1, "max": 11 }, "unrestricted_fraction": 0.1697, "bounding_box_extent_angstrom": { "side_min": 0.00585199985653162, "side_max": 107.70878219604492, "diagonal_min": 2.806481053147544, "diagonal_max": 139.74633271592683 }, "has_charges": false, "has_spins": false, "n_domains": 8, "by_data_id": { "ani2x": { "n_samples": 5301, "atoms_min": 7, "atoms_max": 50, "atoms_mean": 20.1, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Small neutral organic molecules H,C,N,O,F,S,Cl (ANI-2x, recomputed)" }, "biomolecules": { "n_samples": 1223737, "atoms_min": 13, "atoms_max": 350, "atoms_mean": 151.8, "charge_min": -10, "charge_max": 10, "spin_min": 1, "spin_max": 6, "description": "Protein/ligand/nucleic-acid systems + solvated fragments (BioLiP2/PDB + docked ligands)" }, "elytes": { "n_samples": 1191523, "atoms_min": 2, "atoms_max": 350, "atoms_mean": 118.1, "charge_min": -10, "charge_max": 10, "spin_min": 1, "spin_max": 11, "description": "Electrolyte ion/solvent clusters, ionic liquids, molten salts, redox couples, interfaces" }, "geom_orca6": { "n_samples": 4549, "atoms_min": 7, "atoms_max": 115, "atoms_mean": 35.4, "charge_min": -3, "charge_max": 2, "spin_min": 1, "spin_max": 1, "description": "Drug-like molecule conformers (GEOM, recomputed)" }, "metal_complexes": { "n_samples": 123916, "atoms_min": 3, "atoms_max": 247, "atoms_mean": 76.5, "charge_min": -2, "charge_max": 4, "spin_min": 1, "spin_max": 11, "description": "TM/main-group-metal/lanthanide coordination complexes + metal-centered reactions" }, "orbnet_denali": { "n_samples": 27195, "atoms_min": 2, "atoms_max": 74, "atoms_mean": 29.8, "charge_min": -6, "charge_max": 5, "spin_min": 1, "spin_max": 1, "description": "Drug-like molecules & conformers + salt complexes (OrbNet Denali, recomputed)" }, "reactivity": { "n_samples": 215952, "atoms_min": 3, "atoms_max": 174, "atoms_mean": 19.9, "charge_min": -4, "charge_max": 3, "spin_min": 1, "spin_max": 6, "description": "Reactive / bond-breaking organic geometries (ANI-1xBB)" }, "spice": { "n_samples": 12873, "atoms_min": 3, "atoms_max": 107, "atoms_mean": 56.4, "charge_min": -4, "charge_max": 3, "spin_min": 1, "spin_max": 1, "description": "Small drug-like molecules, dipeptides, solvated amino acids, DES, PubChem (SPICE 2.x)" } }, "sample_size_for_distributions": 8000 }, "neutral": { "n_structures": 34335828, "labeled": true, "atoms_per_structure": { "min": 2, "max": 181, "mean": 27.1 }, "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" ] }, "charge": { "min": 0, "max": 0 }, "spin": { "min": 1, "max": 1 }, "unrestricted_fraction": 0.3552, "bounding_box_extent_angstrom": { "side_min": 0.0, "side_max": 26.39711093902588, "diagonal_min": 1.3440989404916763, "diagonal_max": 28.6900514807893 }, "has_charges": true, "has_spins": true, "n_domains": 6, "by_data_id": { "ani2x": { "n_samples": 9639012, "atoms_min": 2, "atoms_max": 63, "atoms_mean": 15.2, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Small neutral organic molecules H,C,N,O,F,S,Cl (ANI-2x, recomputed)" }, "geom_orca6": { "n_samples": 8559546, "atoms_min": 5, "atoms_max": 181, "atoms_mean": 51.4, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Drug-like molecule conformers (GEOM, recomputed)" }, "orbnet_denali": { "n_samples": 2120879, "atoms_min": 2, "atoms_max": 74, "atoms_mean": 45.9, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Drug-like molecules & conformers + salt complexes (OrbNet Denali, recomputed)" }, "rgd": { "n_samples": 3082115, "atoms_min": 4, "atoms_max": 33, "atoms_mean": 17.8, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Organic reaction geometries \u2014 reactants/products/TS (RGD1, recomputed)" }, "spice": { "n_samples": 1818968, "atoms_min": 2, "atoms_max": 110, "atoms_mean": 35.1, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Small drug-like molecules, dipeptides, solvated amino acids, DES, PubChem (SPICE 2.x)" }, "trans1x": { "n_samples": 9115308, "atoms_min": 4, "atoms_max": 23, "atoms_mean": 13.9, "charge_min": 0, "charge_max": 0, "spin_min": 1, "spin_max": 1, "description": "Organic reaction pathways / transition states (Transition-1x, recomputed)" } }, "sample_size_for_distributions": 8000, "energy_total_eV": { "min": -765040.7976840679, "max": -31.495261525525468, "mean": -22899.95398167218 }, "energy_referenced_eV": { "min": -20.86882209777832, "max": 46.82184982299805, "mean": 3.831566418148621 }, "force_magnitude_eV_per_Ang": { "min": 0.002017974675580545, "max": 49.84317765025884, "mean": 2.3262015736048345 } } } }