{ "level_of_theory": "Alexandria VASP PBE (Matbench-Discovery-compliant slice; NOT MP-compatible)", "units": { "pos": "angstrom", "cell": "angstrom", "energy": "eV (absolute total)", "forces": "eV/Ang", "stress": "eV/Ang^3 (Cauchy 3x3, ASE sign)" }, "splits": { "train": { "n_samples": 10447765, "n_atoms": 107768600, "n_source_materials": 3227606, "n_source_trajectories": 6502295, "atoms_min": 1, "atoms_max": 236, "atoms_mean": 10.3, "energy_total_min_eV": -15761.64, "energy_total_max_eV": -0.0, "n_elements": 89, "element_zs": [ 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, 89, 90, 91, 92, 93, 94 ], "element_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", "Ac", "Th", "Pa", "U", "Np", "Pu" ], "sampled": { "n_total": 10447765, "sample_size": 8000, "atoms_per_structure": { "min": 1, "max": 90, "mean": 10.290625 }, "bounding_box_extent_angstrom": { "side_min": 0.0, "side_max": 42.111506044864655, "diagonal_min": 0.0, "diagonal_max": 42.237125736955456 }, "elements": { "count": 84, "atomic_numbers": [ 1, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 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, 89, 90, 91, 92, 93, 94 ], "symbols": [ "H", "Li", "Be", "B", "C", "N", "O", "F", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "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", "Ac", "Th", "Pa", "U", "Np", "Pu" ], "counts": { "1": 5604, "3": 1049, "4": 417, "5": 541, "6": 420, "7": 1113, "8": 4937, "9": 1664, "11": 792, "12": 1058, "13": 1005, "14": 730, "15": 687, "16": 1942, "17": 1035, "19": 767, "20": 726, "21": 1102, "22": 454, "23": 356, "24": 455, "25": 657, "26": 666, "27": 788, "28": 1027, "29": 919, "30": 1106, "31": 935, "32": 715, "33": 643, "34": 1704, "35": 1151, "37": 709, "38": 731, "39": 1467, "40": 588, "41": 264, "42": 419, "43": 368, "44": 713, "45": 1164, "46": 1622, "47": 997, "48": 1150, "49": 1183, "50": 851, "51": 732, "52": 1495, "53": 812, "55": 514, "56": 711, "57": 1485, "58": 707, "59": 1575, "60": 1525, "61": 1612, "62": 1496, "63": 91, "64": 114, "65": 1582, "66": 1582, "67": 1454, "68": 1347, "69": 1398, "70": 9, "71": 76, "72": 330, "73": 360, "74": 286, "75": 307, "76": 374, "77": 726, "78": 1176, "79": 1178, "80": 1373, "81": 1196, "82": 988, "83": 682, "89": 1126, "90": 648, "91": 396, "92": 281, "93": 464, "94": 726 } }, "label_energy_referenced": { "min": -88.9813003540039, "max": 76.39242553710938, "mean": 0.2654281471130471 }, "force_magnitude": { "min": 0.0, "max": 38.12453079223633, "mean": 0.25567772783559545 } } }, "val": { "n_samples": 553218, "n_atoms": 5716726, "n_source_materials": 170550, "n_source_trajectories": 343645, "atoms_min": 1, "atoms_max": 168, "atoms_mean": 10.3, "energy_total_min_eV": -2072.63, "energy_total_max_eV": -0.0, "n_elements": 86, "element_zs": [ 1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 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, 89, 90, 91, 92, 93, 94 ], "element_symbols": [ "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "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", "Ac", "Th", "Pa", "U", "Np", "Pu" ], "sampled": { "n_total": 553218, "sample_size": 8000, "atoms_per_structure": { "min": 2, "max": 112, "mean": 10.38875 }, "bounding_box_extent_angstrom": { "side_min": 0.0, "side_max": 40.426109313964844, "diagonal_min": 2.316078738892361, "diagonal_max": 40.69775828471782 }, "elements": { "count": 85, "atomic_numbers": [ 1, 3, 4, 5, 6, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 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, 89, 90, 91, 92, 93, 94 ], "symbols": [ "H", "Li", "Be", "B", "C", "N", "O", "F", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "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", "Ac", "Th", "Pa", "U", "Np", "Pu" ], "counts": { "1": 5960, "3": 1001, "4": 386, "5": 501, "6": 487, "7": 1025, "8": 5206, "9": 1540, "11": 836, "12": 1021, "13": 1086, "14": 688, "15": 803, "16": 1708, "17": 1296, "19": 748, "20": 820, "21": 949, "22": 422, "23": 329, "24": 414, "25": 711, "26": 711, "27": 826, "28": 1182, "29": 905, "30": 1121, "31": 1095, "32": 661, "33": 714, "34": 1747, "35": 1198, "37": 613, "38": 662, "39": 1516, "40": 574, "41": 330, "42": 396, "43": 398, "44": 669, "45": 1074, "46": 1631, "47": 1025, "48": 1028, "49": 1169, "50": 932, "51": 774, "52": 1330, "53": 912, "54": 5, "55": 540, "56": 598, "57": 1358, "58": 620, "59": 1513, "60": 1413, "61": 1668, "62": 1542, "63": 98, "64": 148, "65": 1583, "66": 1440, "67": 1433, "68": 1489, "69": 1580, "70": 21, "71": 106, "72": 332, "73": 293, "74": 265, "75": 312, "76": 407, "77": 700, "78": 1303, "79": 1251, "80": 1567, "81": 1219, "82": 862, "83": 718, "89": 1082, "90": 712, "91": 381, "92": 220, "93": 371, "94": 830 } }, "label_energy_referenced": { "min": -108.22601318359375, "max": 128.17813110351562, "mean": 0.3615751194208151 }, "force_magnitude": { "min": 0.0, "max": 43.04181743780798, "mean": 0.246901744670402 } } } } }