OMat24 / omat24_stats.json
Ty-Perez's picture
Upload omat24_stats.json with huggingface_hub
7914864 verified
Raw
History Blame Contribute Delete
59.3 kB
{
"level_of_theory": "VASP PBE/PBE+U (MP-style U on Co/Cr/Fe/Mn/Mo/Ni/V/W oxides+fluorides), PAW PP v54 \u2014 NOT MP-compatible (~52 meV/atom vs WBM)",
"units": {
"pos": "angstrom",
"cell": "angstrom",
"energy": "eV (absolute total)",
"forces": "eV/Ang",
"stress": "eV/Ang^3 (Cauchy 3x3, ASE sign)"
},
"splits": {
"val": {
"n_samples": 1025361,
"n_atoms": 19228242,
"atoms_min": 1,
"atoms_max": 168,
"atoms_mean": 18.8,
"energy_total_min_eV": -1284.34,
"energy_total_max_eV": 1078.75,
"n_elements": 88,
"element_zs": [
1,
2,
3,
4,
5,
6,
7,
8,
9,
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",
"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"
],
"by_subdataset": {
"rattled-1000": {
"n_samples": 117004,
"atoms_min": 10,
"atoms_max": 152,
"atoms_mean": 14.2,
"energy_total_min_eV": -544.07,
"energy_total_max_eV": 92.57,
"description": "Boltzmann-sampled rattles at 1000 K (sigma=0.5 A positions, ~1+-5% cell strain)"
},
"rattled-1000-subsampled": {
"n_samples": 39785,
"atoms_min": 10,
"atoms_max": 136,
"atoms_mean": 14.4,
"energy_total_min_eV": -536.0,
"energy_total_max_eV": 32.34,
"description": "downsampled companion of rattled-1000"
},
"rattled-500": {
"n_samples": 71522,
"atoms_min": 10,
"atoms_max": 148,
"atoms_mean": 14.3,
"energy_total_min_eV": -549.75,
"energy_total_max_eV": 39.88,
"description": "Boltzmann-sampled rattles at 500 K"
},
"rattled-500-subsampled": {
"n_samples": 41021,
"atoms_min": 10,
"atoms_max": 106,
"atoms_mean": 14.3,
"energy_total_min_eV": -622.22,
"energy_total_max_eV": 14.99,
"description": "downsampled companion of rattled-500"
},
"rattled-300": {
"n_samples": 65235,
"atoms_min": 10,
"atoms_max": 106,
"atoms_mean": 14.1,
"energy_total_min_eV": -541.52,
"energy_total_max_eV": 10.19,
"description": "Boltzmann-sampled rattles at 300 K"
},
"rattled-300-subsampled": {
"n_samples": 35579,
"atoms_min": 10,
"atoms_max": 104,
"atoms_mean": 14.3,
"energy_total_min_eV": -431.55,
"energy_total_max_eV": 2.45,
"description": "downsampled companion of rattled-300"
},
"aimd-from-PBE-1000-npt": {
"n_samples": 212737,
"atoms_min": 2,
"atoms_max": 168,
"atoms_mean": 8.4,
"energy_total_min_eV": -831.08,
"energy_total_max_eV": 287.06,
"description": "50-step AIMD at 1000 K, NPT ensemble"
},
"aimd-from-PBE-1000-nvt": {
"n_samples": 205165,
"atoms_min": 2,
"atoms_max": 140,
"atoms_mean": 8.4,
"energy_total_min_eV": -962.99,
"energy_total_max_eV": 270.02,
"description": "50-step AIMD at 1000 K, NVT ensemble"
},
"aimd-from-PBE-3000-npt": {
"n_samples": 62130,
"atoms_min": 50,
"atoms_max": 128,
"atoms_mean": 67.8,
"energy_total_min_eV": -1088.22,
"energy_total_max_eV": 238.98,
"description": "50-step AIMD at 3000 K, NPT (cells scaled to >=50 atoms)"
},
"aimd-from-PBE-3000-nvt": {
"n_samples": 79977,
"atoms_min": 50,
"atoms_max": 160,
"atoms_mean": 67.8,
"energy_total_min_eV": -1284.34,
"energy_total_max_eV": 204.97,
"description": "50-step AIMD at 3000 K, NVT (cells scaled to >=50 atoms)"
},
"rattled-relax": {
"n_samples": 95206,
"atoms_min": 1,
"atoms_max": 120,
"atoms_mean": 8.4,
"energy_total_min_eV": -803.8,
"energy_total_max_eV": 1078.75,
"description": "rattle (sigma=0.2 A, 4% cell) then re-relax; all relaxation frames kept"
}
},
"sampled": {
"n_total": 1025361,
"sample_size": 8000,
"atoms_per_structure": {
"min": 2,
"max": 96,
"mean": 18.17225
},
"bounding_box_extent_angstrom": {
"side_min": 0.01734781265258789,
"side_max": 72.54637360572815,
"diagonal_min": 1.811661922333324,
"diagonal_max": 73.60492251189388
},
"elements": {
"count": 85,
"atomic_numbers": [
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,
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",
"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",
"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": 1781,
"2": 12,
"3": 2865,
"4": 1598,
"5": 1335,
"6": 1307,
"7": 2007,
"8": 6252,
"9": 1628,
"11": 1568,
"12": 2704,
"13": 2877,
"14": 2115,
"15": 2138,
"16": 2791,
"17": 3275,
"19": 2123,
"20": 2198,
"21": 1620,
"22": 695,
"23": 615,
"24": 936,
"25": 945,
"26": 1104,
"27": 1246,
"28": 1610,
"29": 1865,
"30": 2208,
"31": 2382,
"32": 1471,
"33": 1967,
"34": 3551,
"35": 2931,
"37": 1737,
"38": 1147,
"39": 1898,
"40": 1327,
"41": 580,
"42": 1100,
"43": 1241,
"44": 1241,
"45": 2020,
"46": 2797,
"47": 2636,
"48": 2609,
"49": 2757,
"50": 1692,
"51": 2600,
"52": 3082,
"53": 1924,
"55": 1573,
"56": 2290,
"57": 2922,
"58": 494,
"59": 1775,
"60": 1967,
"61": 2347,
"62": 1656,
"63": 60,
"64": 78,
"65": 1135,
"66": 1631,
"67": 1536,
"68": 1734,
"69": 1377,
"70": 4,
"71": 252,
"72": 1148,
"73": 983,
"74": 860,
"75": 849,
"76": 1092,
"77": 1495,
"78": 2328,
"79": 2935,
"80": 2590,
"81": 2494,
"82": 2211,
"83": 1781,
"89": 1725,
"90": 700,
"91": 546,
"92": 209,
"93": 205,
"94": 288
}
},
"label_energy_referenced": {
"min": -115.95790100097656,
"max": 234.30178833007812,
"mean": 2.2777674785776334
},
"force_magnitude": {
"min": 0.001931700023335471,
"max": 146.88552954444117,
"mean": 1.959677156001846
}
}
},
"1m": {
"n_samples": 1009850,
"n_atoms": 18803341,
"atoms_min": 1,
"atoms_max": 192,
"atoms_mean": 18.6,
"energy_total_min_eV": -1303.86,
"energy_total_max_eV": 1487.1,
"n_elements": 88,
"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,
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",
"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"
],
"by_subdataset": {
"rattled-1000": {
"n_samples": 113337,
"atoms_min": 10,
"atoms_max": 160,
"atoms_mean": 14.2,
"energy_total_min_eV": -600.28,
"energy_total_max_eV": 55.64,
"description": "Boltzmann-sampled rattles at 1000 K (sigma=0.5 A positions, ~1+-5% cell strain)"
},
"rattled-1000-subsampled": {
"n_samples": 38603,
"atoms_min": 10,
"atoms_max": 122,
"atoms_mean": 14.3,
"energy_total_min_eV": -586.21,
"energy_total_max_eV": 41.81,
"description": "downsampled companion of rattled-1000"
},
"rattled-500": {
"n_samples": 68885,
"atoms_min": 10,
"atoms_max": 116,
"atoms_mean": 14.3,
"energy_total_min_eV": -534.26,
"energy_total_max_eV": 9.24,
"description": "Boltzmann-sampled rattles at 500 K"
},
"rattled-500-subsampled": {
"n_samples": 39548,
"atoms_min": 10,
"atoms_max": 116,
"atoms_mean": 14.3,
"energy_total_min_eV": -513.43,
"energy_total_max_eV": 107.15,
"description": "downsampled companion of rattled-500"
},
"rattled-300": {
"n_samples": 62894,
"atoms_min": 10,
"atoms_max": 120,
"atoms_mean": 14.2,
"energy_total_min_eV": -610.57,
"energy_total_max_eV": 27.0,
"description": "Boltzmann-sampled rattles at 300 K"
},
"rattled-300-subsampled": {
"n_samples": 34462,
"atoms_min": 10,
"atoms_max": 134,
"atoms_mean": 14.3,
"energy_total_min_eV": -613.51,
"energy_total_max_eV": 2.55,
"description": "downsampled companion of rattled-300"
},
"aimd-from-PBE-1000-npt": {
"n_samples": 211578,
"atoms_min": 2,
"atoms_max": 160,
"atoms_mean": 8.4,
"energy_total_min_eV": -1170.47,
"energy_total_max_eV": 106.1,
"description": "50-step AIMD at 1000 K, NPT ensemble"
},
"aimd-from-PBE-1000-nvt": {
"n_samples": 201512,
"atoms_min": 2,
"atoms_max": 160,
"atoms_mean": 8.4,
"energy_total_min_eV": -1303.86,
"energy_total_max_eV": 50.27,
"description": "50-step AIMD at 1000 K, NVT ensemble"
},
"aimd-from-PBE-3000-npt": {
"n_samples": 60477,
"atoms_min": 50,
"atoms_max": 144,
"atoms_mean": 67.8,
"energy_total_min_eV": -1126.5,
"energy_total_max_eV": 117.04,
"description": "50-step AIMD at 3000 K, NPT (cells scaled to >=50 atoms)"
},
"aimd-from-PBE-3000-nvt": {
"n_samples": 78011,
"atoms_min": 50,
"atoms_max": 136,
"atoms_mean": 67.8,
"energy_total_min_eV": -1114.4,
"energy_total_max_eV": 1487.1,
"description": "50-step AIMD at 3000 K, NVT (cells scaled to >=50 atoms)"
},
"rattled-relax": {
"n_samples": 100543,
"atoms_min": 1,
"atoms_max": 192,
"atoms_mean": 8.4,
"energy_total_min_eV": -778.88,
"energy_total_max_eV": 1170.24,
"description": "rattle (sigma=0.2 A, 4% cell) then re-relax; all relaxation frames kept"
}
},
"sampled": {
"n_total": 1009850,
"sample_size": 8000,
"atoms_per_structure": {
"min": 2,
"max": 112,
"mean": 18.577
},
"bounding_box_extent_angstrom": {
"side_min": 0.0255892276763916,
"side_max": 67.33036136627197,
"diagonal_min": 2.276335292430413,
"diagonal_max": 68.93351143948455
},
"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": 1686,
"3": 3250,
"4": 1579,
"5": 1140,
"6": 1434,
"7": 1636,
"8": 6163,
"9": 2032,
"11": 1922,
"12": 2813,
"13": 3196,
"14": 2013,
"15": 2116,
"16": 2667,
"17": 3151,
"19": 2239,
"20": 2322,
"21": 1711,
"22": 754,
"23": 753,
"24": 1085,
"25": 951,
"26": 1276,
"27": 1298,
"28": 1606,
"29": 2097,
"30": 2827,
"31": 2109,
"32": 1897,
"33": 1963,
"34": 3630,
"35": 2772,
"37": 1468,
"38": 1230,
"39": 1680,
"40": 1246,
"41": 613,
"42": 1011,
"43": 934,
"44": 1272,
"45": 1872,
"46": 2966,
"47": 2648,
"48": 2887,
"49": 2512,
"50": 1682,
"51": 2291,
"52": 3142,
"53": 2200,
"55": 1460,
"56": 2145,
"57": 2800,
"58": 557,
"59": 1855,
"60": 1886,
"61": 1726,
"62": 1757,
"63": 115,
"64": 55,
"65": 1052,
"66": 2063,
"67": 1621,
"68": 1822,
"69": 1310,
"70": 17,
"71": 161,
"72": 1085,
"73": 956,
"74": 1202,
"75": 1297,
"76": 1301,
"77": 1857,
"78": 2528,
"79": 3262,
"80": 2967,
"81": 2589,
"82": 2133,
"83": 1767,
"89": 1720,
"90": 561,
"91": 477,
"92": 193,
"93": 172,
"94": 405
}
},
"label_energy_referenced": {
"min": -160.15817260742188,
"max": 304.8835144042969,
"mean": 1.9068245177119096
},
"force_magnitude": {
"min": 0.0013457507048372224,
"max": 373.90361392386006,
"mean": 1.9332463500301444
}
}
},
"1m_val": {
"n_samples": 107732,
"n_atoms": 2020567,
"atoms_min": 1,
"atoms_max": 114,
"atoms_mean": 18.8,
"energy_total_min_eV": -1081.49,
"energy_total_max_eV": 466.13,
"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,
36,
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
],
"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",
"Kr",
"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"
],
"by_subdataset": {
"rattled-1000": {
"n_samples": 12293,
"atoms_min": 10,
"atoms_max": 106,
"atoms_mean": 14.1,
"energy_total_min_eV": -478.56,
"energy_total_max_eV": 28.21,
"description": "Boltzmann-sampled rattles at 1000 K (sigma=0.5 A positions, ~1+-5% cell strain)"
},
"rattled-1000-subsampled": {
"n_samples": 4178,
"atoms_min": 10,
"atoms_max": 80,
"atoms_mean": 14.3,
"energy_total_min_eV": -372.77,
"energy_total_max_eV": 32.34,
"description": "downsampled companion of rattled-1000"
},
"rattled-500": {
"n_samples": 7516,
"atoms_min": 10,
"atoms_max": 114,
"atoms_mean": 14.4,
"energy_total_min_eV": -532.14,
"energy_total_max_eV": 39.88,
"description": "Boltzmann-sampled rattles at 500 K"
},
"rattled-500-subsampled": {
"n_samples": 4306,
"atoms_min": 10,
"atoms_max": 86,
"atoms_mean": 14.3,
"energy_total_min_eV": -622.22,
"energy_total_max_eV": -0.59,
"description": "downsampled companion of rattled-500"
},
"rattled-300": {
"n_samples": 6859,
"atoms_min": 10,
"atoms_max": 106,
"atoms_mean": 14.1,
"energy_total_min_eV": -454.14,
"energy_total_max_eV": 0.58,
"description": "Boltzmann-sampled rattles at 300 K"
},
"rattled-300-subsampled": {
"n_samples": 3739,
"atoms_min": 10,
"atoms_max": 80,
"atoms_mean": 14.4,
"energy_total_min_eV": -382.89,
"energy_total_max_eV": -4.64,
"description": "downsampled companion of rattled-300"
},
"aimd-from-PBE-1000-npt": {
"n_samples": 22357,
"atoms_min": 2,
"atoms_max": 112,
"atoms_mean": 8.4,
"energy_total_min_eV": -739.42,
"energy_total_max_eV": 19.02,
"description": "50-step AIMD at 1000 K, NPT ensemble"
},
"aimd-from-PBE-1000-nvt": {
"n_samples": 21558,
"atoms_min": 2,
"atoms_max": 106,
"atoms_mean": 8.5,
"energy_total_min_eV": -836.74,
"energy_total_max_eV": 270.02,
"description": "50-step AIMD at 1000 K, NVT ensemble"
},
"aimd-from-PBE-3000-npt": {
"n_samples": 6524,
"atoms_min": 50,
"atoms_max": 96,
"atoms_mean": 67.7,
"energy_total_min_eV": -881.47,
"energy_total_max_eV": 175.31,
"description": "50-step AIMD at 3000 K, NPT (cells scaled to >=50 atoms)"
},
"aimd-from-PBE-3000-nvt": {
"n_samples": 8406,
"atoms_min": 50,
"atoms_max": 108,
"atoms_mean": 67.9,
"energy_total_min_eV": -1081.49,
"energy_total_max_eV": 204.97,
"description": "50-step AIMD at 3000 K, NVT (cells scaled to >=50 atoms)"
},
"rattled-relax": {
"n_samples": 9996,
"atoms_min": 1,
"atoms_max": 108,
"atoms_mean": 8.4,
"energy_total_min_eV": -733.88,
"energy_total_max_eV": 466.13,
"description": "rattle (sigma=0.2 A, 4% cell) then re-relax; all relaxation frames kept"
}
},
"sampled": {
"n_total": 107732,
"sample_size": 8000,
"atoms_per_structure": {
"min": 2,
"max": 106,
"mean": 18.78075
},
"bounding_box_extent_angstrom": {
"side_min": 0.04381513595581055,
"side_max": 66.21727085113525,
"diagonal_min": 2.5162421889999305,
"diagonal_max": 67.32130228067685
},
"elements": {
"count": 85,
"atomic_numbers": [
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,
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",
"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",
"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": 2038,
"2": 12,
"3": 2934,
"4": 1559,
"5": 1164,
"6": 1345,
"7": 2016,
"8": 6364,
"9": 2227,
"11": 1655,
"12": 2742,
"13": 2558,
"14": 2439,
"15": 2242,
"16": 3429,
"17": 3177,
"19": 2310,
"20": 2078,
"21": 1860,
"22": 858,
"23": 578,
"24": 836,
"25": 1091,
"26": 1354,
"27": 1149,
"28": 1678,
"29": 2062,
"30": 2126,
"31": 2157,
"32": 1646,
"33": 2336,
"34": 3762,
"35": 2561,
"37": 1413,
"38": 1128,
"39": 1860,
"40": 1092,
"41": 970,
"42": 978,
"43": 996,
"44": 1329,
"45": 2192,
"46": 2552,
"47": 2684,
"48": 2888,
"49": 2850,
"50": 1579,
"51": 2355,
"52": 2807,
"53": 2330,
"55": 1799,
"56": 2134,
"57": 2769,
"58": 620,
"59": 2130,
"60": 1683,
"61": 2351,
"62": 1871,
"63": 88,
"64": 82,
"65": 1494,
"66": 1838,
"67": 1844,
"68": 1460,
"69": 1287,
"70": 2,
"71": 364,
"72": 1514,
"73": 970,
"74": 988,
"75": 823,
"76": 1141,
"77": 1619,
"78": 2577,
"79": 2893,
"80": 2883,
"81": 2886,
"82": 2233,
"83": 1782,
"89": 1766,
"90": 620,
"91": 616,
"92": 191,
"93": 183,
"94": 399
}
},
"label_energy_referenced": {
"min": -128.34901428222656,
"max": 578.03076171875,
"mean": 2.2029187028990274
},
"force_magnitude": {
"min": 0.002889897541123157,
"max": 519.1508242506782,
"mean": 1.9932995919550835
}
}
},
"1m_test": {
"n_samples": 53727,
"n_atoms": 963804,
"atoms_min": 2,
"atoms_max": 100,
"atoms_mean": 17.9,
"energy_total_min_eV": -953.71,
"energy_total_max_eV": 867.57,
"n_elements": 84,
"element_zs": [
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
],
"element_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"
],
"by_subdataset": {
"rattled-1000": {
"n_samples": 6749,
"atoms_min": 10,
"atoms_max": 100,
"atoms_mean": 13.6,
"energy_total_min_eV": -254.51,
"energy_total_max_eV": -0.06,
"description": "Boltzmann-sampled rattles at 1000 K (sigma=0.5 A positions, ~1+-5% cell strain)"
},
"rattled-1000-subsampled": {
"n_samples": 1488,
"atoms_min": 10,
"atoms_max": 48,
"atoms_mean": 13.7,
"energy_total_min_eV": -245.2,
"energy_total_max_eV": -3.13,
"description": "downsampled companion of rattled-1000"
},
"rattled-500": {
"n_samples": 3605,
"atoms_min": 10,
"atoms_max": 64,
"atoms_mean": 13.6,
"energy_total_min_eV": -202.09,
"energy_total_max_eV": -6.36,
"description": "Boltzmann-sampled rattles at 500 K"
},
"rattled-500-subsampled": {
"n_samples": 2293,
"atoms_min": 10,
"atoms_max": 60,
"atoms_mean": 13.6,
"energy_total_min_eV": -237.5,
"energy_total_max_eV": -8.3,
"description": "downsampled companion of rattled-500"
},
"rattled-300": {
"n_samples": 3307,
"atoms_min": 10,
"atoms_max": 45,
"atoms_mean": 13.4,
"energy_total_min_eV": -181.96,
"energy_total_max_eV": -8.84,
"description": "Boltzmann-sampled rattles at 300 K"
},
"rattled-300-subsampled": {
"n_samples": 2218,
"atoms_min": 10,
"atoms_max": 60,
"atoms_mean": 13.7,
"energy_total_min_eV": -193.1,
"energy_total_max_eV": -11.41,
"description": "downsampled companion of rattled-300"
},
"aimd-from-PBE-1000-npt": {
"n_samples": 9392,
"atoms_min": 2,
"atoms_max": 90,
"atoms_mean": 7.8,
"energy_total_min_eV": -530.66,
"energy_total_max_eV": -0.51,
"description": "50-step AIMD at 1000 K, NPT ensemble"
},
"aimd-from-PBE-1000-nvt": {
"n_samples": 13346,
"atoms_min": 2,
"atoms_max": 64,
"atoms_mean": 7.6,
"energy_total_min_eV": -485.78,
"energy_total_max_eV": -1.71,
"description": "50-step AIMD at 1000 K, NVT ensemble"
},
"aimd-from-PBE-3000-npt": {
"n_samples": 3033,
"atoms_min": 54,
"atoms_max": 96,
"atoms_mean": 70.2,
"energy_total_min_eV": -953.71,
"energy_total_max_eV": -44.19,
"description": "50-step AIMD at 3000 K, NPT (cells scaled to >=50 atoms)"
},
"aimd-from-PBE-3000-nvt": {
"n_samples": 3925,
"atoms_min": 54,
"atoms_max": 96,
"atoms_mean": 70.0,
"energy_total_min_eV": -902.67,
"energy_total_max_eV": -57.46,
"description": "50-step AIMD at 3000 K, NVT (cells scaled to >=50 atoms)"
},
"rattled-relax": {
"n_samples": 4371,
"atoms_min": 2,
"atoms_max": 48,
"atoms_mean": 7.8,
"energy_total_min_eV": -372.05,
"energy_total_max_eV": 867.57,
"description": "rattle (sigma=0.2 A, 4% cell) then re-relax; all relaxation frames kept"
}
},
"sampled": {
"n_total": 53727,
"sample_size": 8000,
"atoms_per_structure": {
"min": 2,
"max": 100,
"mean": 17.820125
},
"bounding_box_extent_angstrom": {
"side_min": 0.006343036890029907,
"side_max": 48.26947593688965,
"diagonal_min": 1.7145176278759782,
"diagonal_max": 49.32382114234882
},
"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": 1729,
"3": 1612,
"4": 369,
"5": 1422,
"6": 1077,
"7": 2210,
"8": 7733,
"9": 2532,
"11": 1321,
"12": 2494,
"13": 4664,
"14": 3270,
"15": 2095,
"16": 3324,
"17": 2678,
"19": 1948,
"20": 2113,
"21": 1537,
"22": 895,
"23": 623,
"24": 1382,
"25": 1877,
"26": 2647,
"27": 2397,
"28": 3035,
"29": 3334,
"30": 2293,
"31": 3252,
"32": 3015,
"33": 2267,
"34": 3303,
"35": 1778,
"37": 1122,
"38": 1387,
"39": 1054,
"40": 1034,
"41": 962,
"42": 308,
"43": 165,
"44": 1705,
"45": 2796,
"46": 2940,
"47": 1262,
"48": 1402,
"49": 3419,
"50": 3219,
"51": 1838,
"52": 2642,
"53": 1581,
"55": 1500,
"56": 1635,
"57": 1384,
"58": 807,
"59": 1474,
"60": 1524,
"61": 56,
"62": 975,
"63": 499,
"64": 430,
"65": 940,
"66": 1818,
"67": 1892,
"68": 1557,
"69": 979,
"70": 1060,
"71": 803,
"72": 1706,
"73": 442,
"74": 290,
"75": 199,
"76": 929,
"77": 1926,
"78": 3098,
"79": 2149,
"80": 808,
"81": 1353,
"82": 1426,
"83": 894,
"89": 291,
"90": 796,
"91": 323,
"92": 548,
"93": 383,
"94": 605
}
},
"label_energy_referenced": {
"min": -215.2490692138672,
"max": 308.77642822265625,
"mean": -2.8067877246038013
},
"force_magnitude": {
"min": 0.0023236839365531046,
"max": 374.87776427617314,
"mean": 2.1195997107830666
}
}
},
"train": {
"n_samples": 100824585,
"n_atoms": 1883602758,
"atoms_min": 1,
"atoms_max": 236,
"atoms_mean": 18.7,
"energy_total_min_eV": -3893.49,
"energy_total_max_eV": 4926.6,
"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"
],
"by_subdataset": {
"rattled-1000": {
"n_samples": 11388510,
"atoms_min": 10,
"atoms_max": 184,
"atoms_mean": 14.2,
"energy_total_min_eV": -3893.49,
"energy_total_max_eV": 192.37,
"description": "Boltzmann-sampled rattles at 1000 K (sigma=0.5 A positions, ~1+-5% cell strain)"
},
"rattled-1000-subsampled": {
"n_samples": 3879741,
"atoms_min": 10,
"atoms_max": 176,
"atoms_mean": 14.3,
"energy_total_min_eV": -850.8,
"energy_total_max_eV": 175.72,
"description": "downsampled companion of rattled-1000"
},
"rattled-500": {
"n_samples": 6922197,
"atoms_min": 10,
"atoms_max": 236,
"atoms_mean": 14.3,
"energy_total_min_eV": -1409.81,
"energy_total_max_eV": 226.33,
"description": "Boltzmann-sampled rattles at 500 K"
},
"rattled-500-subsampled": {
"n_samples": 3975416,
"atoms_min": 10,
"atoms_max": 160,
"atoms_mean": 14.3,
"energy_total_min_eV": -1172.79,
"energy_total_max_eV": 140.12,
"description": "downsampled companion of rattled-500"
},
"rattled-300": {
"n_samples": 6319139,
"atoms_min": 10,
"atoms_max": 192,
"atoms_mean": 14.2,
"energy_total_min_eV": -1500.78,
"energy_total_max_eV": 194.34,
"description": "Boltzmann-sampled rattles at 300 K"
},
"rattled-300-subsampled": {
"n_samples": 3464007,
"atoms_min": 10,
"atoms_max": 160,
"atoms_mean": 14.3,
"energy_total_min_eV": -1225.62,
"energy_total_max_eV": 89.39,
"description": "downsampled companion of rattled-300"
},
"aimd-from-PBE-1000-npt": {
"n_samples": 21269486,
"atoms_min": 2,
"atoms_max": 184,
"atoms_mean": 8.5,
"energy_total_min_eV": -1305.38,
"energy_total_max_eV": 401.93,
"description": "50-step AIMD at 1000 K, NPT ensemble"
},
"aimd-from-PBE-1000-nvt": {
"n_samples": 20256650,
"atoms_min": 2,
"atoms_max": 160,
"atoms_mean": 8.4,
"energy_total_min_eV": -1314.57,
"energy_total_max_eV": 381.43,
"description": "50-step AIMD at 1000 K, NVT ensemble"
},
"aimd-from-PBE-3000-npt": {
"n_samples": 6076290,
"atoms_min": 50,
"atoms_max": 192,
"atoms_mean": 67.7,
"energy_total_min_eV": -1560.17,
"energy_total_max_eV": 1162.83,
"description": "50-step AIMD at 3000 K, NPT (cells scaled to >=50 atoms)"
},
"aimd-from-PBE-3000-nvt": {
"n_samples": 7839846,
"atoms_min": 50,
"atoms_max": 144,
"atoms_mean": 67.7,
"energy_total_min_eV": -2034.06,
"energy_total_max_eV": 1487.1,
"description": "50-step AIMD at 3000 K, NVT (cells scaled to >=50 atoms)"
},
"rattled-relax": {
"n_samples": 9433303,
"atoms_min": 1,
"atoms_max": 192,
"atoms_mean": 8.4,
"energy_total_min_eV": -1561.86,
"energy_total_max_eV": 4926.6,
"description": "rattle (sigma=0.2 A, 4% cell) then re-relax; all relaxation frames kept"
}
},
"sampled": {
"n_total": 100824585,
"sample_size": 8000,
"atoms_per_structure": {
"min": 2,
"max": 96,
"mean": 18.401125
},
"bounding_box_extent_angstrom": {
"side_min": 0.049505382776260376,
"side_max": 60.634408950805664,
"diagonal_min": 1.8069538691165175,
"diagonal_max": 61.85219046402521
},
"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": 2027,
"3": 2941,
"4": 1165,
"5": 1266,
"6": 1275,
"7": 2174,
"8": 6218,
"9": 2152,
"11": 1857,
"12": 2378,
"13": 2917,
"14": 2268,
"15": 2215,
"16": 3462,
"17": 2800,
"19": 2467,
"20": 2175,
"21": 2146,
"22": 652,
"23": 626,
"24": 899,
"25": 1020,
"26": 1050,
"27": 1269,
"28": 1529,
"29": 2230,
"30": 2155,
"31": 2268,
"32": 1831,
"33": 2175,
"34": 3436,
"35": 2816,
"37": 1251,
"38": 1415,
"39": 1610,
"40": 960,
"41": 772,
"42": 1052,
"43": 1012,
"44": 1433,
"45": 2068,
"46": 3052,
"47": 2624,
"48": 2521,
"49": 2520,
"50": 1744,
"51": 2441,
"52": 2970,
"53": 2057,
"55": 1284,
"56": 2191,
"57": 2773,
"58": 698,
"59": 1739,
"60": 1849,
"61": 2216,
"62": 1507,
"63": 99,
"64": 98,
"65": 1128,
"66": 1830,
"67": 1625,
"68": 1717,
"69": 1330,
"70": 15,
"71": 254,
"72": 1117,
"73": 731,
"74": 1166,
"75": 847,
"76": 1001,
"77": 1667,
"78": 2563,
"79": 2696,
"80": 2919,
"81": 2440,
"82": 2367,
"83": 1800,
"89": 2134,
"90": 799,
"91": 479,
"92": 222,
"93": 181,
"94": 366
}
},
"label_energy_referenced": {
"min": -114.38427734375,
"max": 538.1138305664062,
"mean": 2.1418167378327926
},
"force_magnitude": {
"min": 0.0011464317220684886,
"max": 340.3599329753945,
"mean": 1.958067027253684
}
}
}
}
}