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matpes_stats.json
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| 1 |
+
{
|
| 2 |
+
"dataset": "MatPES 2025.2 (Kaplan et al. 2025, arXiv:2503.04070; BSD-3-Clause)",
|
| 3 |
+
"level_of_theory": "DFT, VASP 6.4, \"PBE 64\" PAW, ENCUT 680 eV, KSPACING 0.22; two functionals PBE + r\u00b2SCAN",
|
| 4 |
+
"units": {
|
| 5 |
+
"pos": "angstrom",
|
| 6 |
+
"cell": "angstrom",
|
| 7 |
+
"energy": "eV (absolute total)",
|
| 8 |
+
"forces": "eV/Ang",
|
| 9 |
+
"stress": "eV/Ang^3 (units=eV) or kBar (units=raw)",
|
| 10 |
+
"magmom": "muB",
|
| 11 |
+
"charges": "e"
|
| 12 |
+
},
|
| 13 |
+
"storage": "flat (one single-point per row); functional = split; published 90/5/5 fold via split_code",
|
| 14 |
+
"reference_default": "iso_atom (published isolated-atom energies -> cohesive energy)",
|
| 15 |
+
"pbe": {
|
| 16 |
+
"n_structures": 433189,
|
| 17 |
+
"n_atoms_total": 3867177,
|
| 18 |
+
"split_counts": {
|
| 19 |
+
"train": 389870,
|
| 20 |
+
"val": 21659,
|
| 21 |
+
"test": 21660
|
| 22 |
+
},
|
| 23 |
+
"atoms_per_structure": {
|
| 24 |
+
"min": 1,
|
| 25 |
+
"max": 243,
|
| 26 |
+
"mean": 8.93
|
| 27 |
+
},
|
| 28 |
+
"elements": {
|
| 29 |
+
"count": 89,
|
| 30 |
+
"atomic_numbers": [
|
| 31 |
+
1,
|
| 32 |
+
2,
|
| 33 |
+
3,
|
| 34 |
+
4,
|
| 35 |
+
5,
|
| 36 |
+
6,
|
| 37 |
+
7,
|
| 38 |
+
8,
|
| 39 |
+
9,
|
| 40 |
+
10,
|
| 41 |
+
11,
|
| 42 |
+
12,
|
| 43 |
+
13,
|
| 44 |
+
14,
|
| 45 |
+
15,
|
| 46 |
+
16,
|
| 47 |
+
17,
|
| 48 |
+
18,
|
| 49 |
+
19,
|
| 50 |
+
20,
|
| 51 |
+
21,
|
| 52 |
+
22,
|
| 53 |
+
23,
|
| 54 |
+
24,
|
| 55 |
+
25,
|
| 56 |
+
26,
|
| 57 |
+
27,
|
| 58 |
+
28,
|
| 59 |
+
29,
|
| 60 |
+
30,
|
| 61 |
+
31,
|
| 62 |
+
32,
|
| 63 |
+
33,
|
| 64 |
+
34,
|
| 65 |
+
35,
|
| 66 |
+
36,
|
| 67 |
+
37,
|
| 68 |
+
38,
|
| 69 |
+
39,
|
| 70 |
+
40,
|
| 71 |
+
41,
|
| 72 |
+
42,
|
| 73 |
+
43,
|
| 74 |
+
44,
|
| 75 |
+
45,
|
| 76 |
+
46,
|
| 77 |
+
47,
|
| 78 |
+
48,
|
| 79 |
+
49,
|
| 80 |
+
50,
|
| 81 |
+
51,
|
| 82 |
+
52,
|
| 83 |
+
53,
|
| 84 |
+
54,
|
| 85 |
+
55,
|
| 86 |
+
56,
|
| 87 |
+
57,
|
| 88 |
+
58,
|
| 89 |
+
59,
|
| 90 |
+
60,
|
| 91 |
+
61,
|
| 92 |
+
62,
|
| 93 |
+
63,
|
| 94 |
+
64,
|
| 95 |
+
65,
|
| 96 |
+
66,
|
| 97 |
+
67,
|
| 98 |
+
68,
|
| 99 |
+
69,
|
| 100 |
+
70,
|
| 101 |
+
71,
|
| 102 |
+
72,
|
| 103 |
+
73,
|
| 104 |
+
74,
|
| 105 |
+
75,
|
| 106 |
+
76,
|
| 107 |
+
77,
|
| 108 |
+
78,
|
| 109 |
+
79,
|
| 110 |
+
80,
|
| 111 |
+
81,
|
| 112 |
+
82,
|
| 113 |
+
83,
|
| 114 |
+
89,
|
| 115 |
+
90,
|
| 116 |
+
91,
|
| 117 |
+
92,
|
| 118 |
+
93,
|
| 119 |
+
94
|
| 120 |
+
],
|
| 121 |
+
"symbols": [
|
| 122 |
+
"H",
|
| 123 |
+
"He",
|
| 124 |
+
"Li",
|
| 125 |
+
"Be",
|
| 126 |
+
"B",
|
| 127 |
+
"C",
|
| 128 |
+
"N",
|
| 129 |
+
"O",
|
| 130 |
+
"F",
|
| 131 |
+
"Ne",
|
| 132 |
+
"Na",
|
| 133 |
+
"Mg",
|
| 134 |
+
"Al",
|
| 135 |
+
"Si",
|
| 136 |
+
"P",
|
| 137 |
+
"S",
|
| 138 |
+
"Cl",
|
| 139 |
+
"Ar",
|
| 140 |
+
"K",
|
| 141 |
+
"Ca",
|
| 142 |
+
"Sc",
|
| 143 |
+
"Ti",
|
| 144 |
+
"V",
|
| 145 |
+
"Cr",
|
| 146 |
+
"Mn",
|
| 147 |
+
"Fe",
|
| 148 |
+
"Co",
|
| 149 |
+
"Ni",
|
| 150 |
+
"Cu",
|
| 151 |
+
"Zn",
|
| 152 |
+
"Ga",
|
| 153 |
+
"Ge",
|
| 154 |
+
"As",
|
| 155 |
+
"Se",
|
| 156 |
+
"Br",
|
| 157 |
+
"Kr",
|
| 158 |
+
"Rb",
|
| 159 |
+
"Sr",
|
| 160 |
+
"Y",
|
| 161 |
+
"Zr",
|
| 162 |
+
"Nb",
|
| 163 |
+
"Mo",
|
| 164 |
+
"Tc",
|
| 165 |
+
"Ru",
|
| 166 |
+
"Rh",
|
| 167 |
+
"Pd",
|
| 168 |
+
"Ag",
|
| 169 |
+
"Cd",
|
| 170 |
+
"In",
|
| 171 |
+
"Sn",
|
| 172 |
+
"Sb",
|
| 173 |
+
"Te",
|
| 174 |
+
"I",
|
| 175 |
+
"Xe",
|
| 176 |
+
"Cs",
|
| 177 |
+
"Ba",
|
| 178 |
+
"La",
|
| 179 |
+
"Ce",
|
| 180 |
+
"Pr",
|
| 181 |
+
"Nd",
|
| 182 |
+
"Pm",
|
| 183 |
+
"Sm",
|
| 184 |
+
"Eu",
|
| 185 |
+
"Gd",
|
| 186 |
+
"Tb",
|
| 187 |
+
"Dy",
|
| 188 |
+
"Ho",
|
| 189 |
+
"Er",
|
| 190 |
+
"Tm",
|
| 191 |
+
"Yb",
|
| 192 |
+
"Lu",
|
| 193 |
+
"Hf",
|
| 194 |
+
"Ta",
|
| 195 |
+
"W",
|
| 196 |
+
"Re",
|
| 197 |
+
"Os",
|
| 198 |
+
"Ir",
|
| 199 |
+
"Pt",
|
| 200 |
+
"Au",
|
| 201 |
+
"Hg",
|
| 202 |
+
"Tl",
|
| 203 |
+
"Pb",
|
| 204 |
+
"Bi",
|
| 205 |
+
"Ac",
|
| 206 |
+
"Th",
|
| 207 |
+
"Pa",
|
| 208 |
+
"U",
|
| 209 |
+
"Np",
|
| 210 |
+
"Pu"
|
| 211 |
+
],
|
| 212 |
+
"zmax": 94
|
| 213 |
+
},
|
| 214 |
+
"cell_edge_length_angstrom": {
|
| 215 |
+
"min": 0.9804929494857788,
|
| 216 |
+
"max": 574.2758178710938,
|
| 217 |
+
"mean": 6.404927730560303
|
| 218 |
+
},
|
| 219 |
+
"bounding_box_extent_angstrom": {
|
| 220 |
+
"side_min": 0.0,
|
| 221 |
+
"side_max": 268.5677661895752,
|
| 222 |
+
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