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‎assets/matpes.css‎

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#versions-table table {
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border-collapse: collapse;
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}
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}

‎dev/Generate Stats Files.ipynb‎

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},
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{
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"cell_type": "code",
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"execution_count": 1,
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"execution_count": null,
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"id": "1",
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"metadata": {},
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"outputs": [],
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},
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{
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"cell_type": "code",
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"execution_count": 7,
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"execution_count": null,
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"id": "2",
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"metadata": {},
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"outputs": [
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" # df.to_pickle(f\"../pages/{f}_stats.pkl\")\n",
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" # print(df.columns)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"id": "a27bfe34-3529-4e9c-9793-4ac105ca0890",
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"metadata": {},
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"outputs": [],
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"source": []
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}
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],
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"metadata": {

‎pages/about.py‎

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import dash
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import dash_bootstrap_components as dbc
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from dash import dcc, html
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from matpes import MATPES_SRC
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dash.register_page(__name__, path="/about", order=6)
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MARKDOWN_CONTENT = f"""
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MARKDOWN_CONTENT = """
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### Background
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Machine learning interatomic potentials (MLIPs) have revolutionized the field of computational materials science.

‎pages/dataset.py‎

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"""
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### Example document
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The following is a commented version of a single entry in the `MatPES-PBE-2025.2.json` file. Note that the
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`bader_`, `cm5_partial_charges` and `ddec6` keys are None for structures where the charge calculations failed for some reason.
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The following is a commented version of a single entry in the `MatPES-PBE-2025.2.json` file. Note that the
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`bader_`, `cm5_partial_charges` and `ddec6` keys are None for structures where the charge calculations failed for some reason.
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These are a minority of structures.
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```json

‎pages/pbe_stats.json‎

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{"nstructures": 434712, "element_counts": {"Ti": 19582, "Y": 11913, "N": 46032, "Zn": 15747, "Sn": 16844, "U": 9978, "Ni": 29953, "Zr": 12234, "Ga": 14424, "Gd": 4073, "O": 117733, "P": 20139, "C": 25549, "Th": 6839, "Tc": 7282, "Sb": 17902, "Cd": 11301, "La": 12460, "Te": 13663, "Cu": 24215, "S": 21187, "Ag": 11239, "F": 18416, "B": 17186, "As": 11601, "Ge": 15543, "Li": 29705, "Tl": 9729, "Os": 10237, "Si": 25229, "Mo": 13265, "V": 18753, "Pd": 12550, "Hg": 9439, "Pu": 9842, "W": 14791, "K": 14456, "Al": 20315, "Nb": 13854, "Rh": 12674, "Ce": 9680, "Ru": 12588, "Sc": 9416, "Co": 27048, "Be": 7618, "Au": 12663, "Mg": 33692, "Eu": 6954, "Cl": 11168, "Fe": 36116, "Cr": 18516, "Mn": 30568, "Br": 7690, "H": 15441, "Re": 9901, "Se": 14238, "Sr": 16097, "In": 12260, "Pt": 12678, "Cs": 8554, "Ir": 9692, "Hf": 10140, "I": 7016, "Bi": 13712, "Pa": 4577, "Np": 5453, "Ac": 2708, "Na": 15718, "Lu": 3398, "Kr": 26, "Ta": 12552, "Rb": 9213, "Ca": 15258, "Pb": 9609, "He": 88, "Tm": 2961, "Yb": 7452, "Sm": 5420, "Ho": 3546, "Pm": 1776, "Ba": 15554, "Pr": 5354, "Tb": 3745, "Er": 3189, "Nd": 5922, "Dy": 3409, "Xe": 204, "Ne": 1, "Ar": 3}, "cohesive_energy_per_atom": {"counts": [1, 0, 6, 22, 99, 380, 706, 1314, 2355, 3667, 5664, 7998, 10499, 13787, 16543, 19561, 22852, 25220, 28952, 28719, 29383, 27531, 26217, 24750, 24139, 21872, 19748, 16414, 13750, 11239, 9264, 7684, 5599, 3839, 2456, 1417, 639, 307, 42, 28, 26, 11, 7, 1, 3, 0, 0, 0, 0, 1], "bins": [-9.441932215, -9.193073244699999, -8.9442142744, -8.6953553041, -8.446496333799999, -8.1976373635, -7.9487783932, -7.6999194229, -7.4510604526, -7.2022014823, -6.953342512, -6.7044835417, -6.4556245714, -6.2067656011, -5.9579066308, -5.7090476605, -5.4601886902, -5.2113297199, -4.9624707496, -4.7136117793, -4.464752809, -4.2158938387, -3.9670348684, -3.7181758981, -3.4693169277999996, -3.2204579575, -2.9715989872, -2.7227400169000004, -2.4738810466, -2.2250220763, -1.9761631060000004, -1.7273041356999999, -1.4784451654000001, -1.2295861950999996, -0.9807272248000007, -0.7318682545000001, -0.48300928419999956, -0.23415031390000074, 0.014708656399999853, 0.26356762670000045, 0.5124265969999993, 0.7612855672999999, 1.0101445376000004, 1.2590035078999993, 1.5078624781999999, 1.7567214485000004, 2.0055804187999993, 2.2544393891, 2.5032983594000005, 2.7521573296999993, 3.0010163000000003]}, "nsites": {"counts": [252234, 75140, 31734, 29365, 14086, 14177, 8149, 7800, 872, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 49, 81, 433, 21, 131, 58, 55, 70, 25, 61, 46, 0, 18, 15, 44, 0, 0, 0, 0, 0, 0, 0, 6, 4, 13, 0, 6, 0, 2, 15], "bins": [1.0, 5.84, 10.68, 15.52, 20.36, 25.2, 30.04, 34.879999999999995, 39.72, 44.56, 49.4, 54.239999999999995, 59.08, 63.92, 68.75999999999999, 73.6, 78.44, 83.28, 88.12, 92.96, 97.8, 102.64, 107.47999999999999, 112.32, 117.16, 122.0, 126.84, 131.68, 136.51999999999998, 141.35999999999999, 146.2, 151.04, 155.88, 160.72, 165.56, 170.4, 175.24, 180.07999999999998, 184.92, 189.76, 194.6, 199.44, 204.28, 209.12, 213.95999999999998, 218.79999999999998, 223.64, 228.48, 233.32, 238.16, 243.0]}, "abs_forces": {"counts": [3874787, 3293, 1538, 668, 508, 250, 137, 110, 63, 28, 32, 24, 11, 8, 1, 5, 2, 1, 3, 0, 0, 0, 1, 0, 1, 0, 1, 10, 6, 0, 0, 0, 0, 9, 16, 14, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 6], "bins": [0.0, 15.777319937691583, 31.554639875383167, 47.33195981307475, 63.10927975076633, 78.88659968845792, 94.6639196261495, 110.44123956384108, 126.21855950153267, 141.99587943922424, 157.77319937691584, 173.5505193146074, 189.327839252299, 205.1051591899906, 220.88247912768216, 236.65979906537376, 252.43711900306533, 268.2144389407569, 283.9917588784485, 299.7690788161401, 315.5463987538317, 331.32371869152325, 347.1010386292148, 362.8783585669064, 378.655678504598, 394.4329984422896, 410.2103183799812, 425.98763831767275, 441.7649582553643, 457.5422781930559, 473.3195981307475, 489.0969180684391, 504.87423800613067, 520.6515579438222, 536.4288778815138, 552.2061978192054, 567.983517756897, 583.7608376945885, 599.5381576322802, 615.3154775699718, 631.0927975076634, 646.8701174453549, 662.6474373830465, 678.4247573207381, 694.2020772584297, 709.9793971961212, 725.7567171338128, 741.5340370715044, 757.311357009196, 773.0886769468876, 788.8659968845792]}, "nelements": {"counts": [5274, 133557, 231743, 51303, 11424, 1371, 39, 1], "bins": [0.5, 1.5, 2.5, 3.5, 4.5, 5.5, 6.5, 7.5, 8.5]}}
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{"nstructures": 434712, "element_counts": {"Ti": 19582, "Y": 11913, "N": 46032, "Zn": 15747, "Sn": 16844, "U": 9978, "Ni": 29953, "Zr": 12234, "Ga": 14424, "Gd": 4073, "O": 117733, "P": 20139, "C": 25549, "Th": 6839, "Tc": 7282, "Sb": 17902, "Cd": 11301, "La": 12460, "Te": 13663, "Cu": 24215, "S": 21187, "Ag": 11239, "F": 18416, "B": 17186, "As": 11601, "Ge": 15543, "Li": 29705, "Tl": 9729, "Os": 10237, "Si": 25229, "Mo": 13265, "V": 18753, "Pd": 12550, "Hg": 9439, "Pu": 9842, "W": 14791, "K": 14456, "Al": 20315, "Nb": 13854, "Rh": 12674, "Ce": 9680, "Ru": 12588, "Sc": 9416, "Co": 27048, "Be": 7618, "Au": 12663, "Mg": 33692, "Eu": 6954, "Cl": 11168, "Fe": 36116, "Cr": 18516, "Mn": 30568, "Br": 7690, "H": 15441, "Re": 9901, "Se": 14238, "Sr": 16097, "In": 12260, "Pt": 12678, "Cs": 8554, "Ir": 9692, "Hf": 10140, "I": 7016, "Bi": 13712, "Pa": 4577, "Np": 5453, "Ac": 2708, "Na": 15718, "Lu": 3398, "Kr": 26, "Ta": 12552, "Rb": 9213, "Ca": 15258, "Pb": 9609, "He": 88, "Tm": 2961, "Yb": 7452, "Sm": 5420, "Ho": 3546, "Pm": 1776, "Ba": 15554, "Pr": 5354, "Tb": 3745, "Er": 3189, "Nd": 5922, "Dy": 3409, "Xe": 204, "Ne": 1, "Ar": 3}, "cohesive_energy_per_atom": {"counts": [1, 0, 6, 22, 99, 380, 706, 1314, 2355, 3667, 5664, 7998, 10499, 13787, 16543, 19561, 22852, 25220, 28952, 28719, 29383, 27531, 26217, 24750, 24139, 21872, 19748, 16414, 13750, 11239, 9264, 7684, 5599, 3839, 2456, 1417, 639, 307, 42, 28, 26, 11, 7, 1, 3, 0, 0, 0, 0, 1], "bins": [-9.441932215, -9.193073244699999, -8.9442142744, -8.6953553041, -8.446496333799999, -8.1976373635, -7.9487783932, -7.6999194229, -7.4510604526, -7.2022014823, -6.953342512, -6.7044835417, -6.4556245714, -6.2067656011, -5.9579066308, -5.7090476605, -5.4601886902, -5.2113297199, -4.9624707496, -4.7136117793, -4.464752809, -4.2158938387, -3.9670348684, -3.7181758981, -3.4693169277999996, -3.2204579575, -2.9715989872, -2.7227400169000004, -2.4738810466, -2.2250220763, -1.9761631060000004, -1.7273041356999999, -1.4784451654000001, -1.2295861950999996, -0.9807272248000007, -0.7318682545000001, -0.48300928419999956, -0.23415031390000074, 0.014708656399999853, 0.26356762670000045, 0.5124265969999993, 0.7612855672999999, 1.0101445376000004, 1.2590035078999993, 1.5078624781999999, 1.7567214485000004, 2.0055804187999993, 2.2544393891, 2.5032983594000005, 2.7521573296999993, 3.0010163000000003]}, "nsites": {"counts": [252234, 75140, 31734, 29365, 14086, 14177, 8149, 7800, 872, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 49, 81, 433, 21, 131, 58, 55, 70, 25, 61, 46, 0, 18, 15, 44, 0, 0, 0, 0, 0, 0, 0, 6, 4, 13, 0, 6, 0, 2, 15], "bins": [1.0, 5.84, 10.68, 15.52, 20.36, 25.2, 30.04, 34.879999999999995, 39.72, 44.56, 49.4, 54.239999999999995, 59.08, 63.92, 68.75999999999999, 73.6, 78.44, 83.28, 88.12, 92.96, 97.8, 102.64, 107.47999999999999, 112.32, 117.16, 122.0, 126.84, 131.68, 136.51999999999998, 141.35999999999999, 146.2, 151.04, 155.88, 160.72, 165.56, 170.4, 175.24, 180.07999999999998, 184.92, 189.76, 194.6, 199.44, 204.28, 209.12, 213.95999999999998, 218.79999999999998, 223.64, 228.48, 233.32, 238.16, 243.0]}, "abs_forces": {"counts": [3874787, 3293, 1538, 668, 508, 250, 137, 110, 63, 28, 32, 24, 11, 8, 1, 5, 2, 1, 3, 0, 0, 0, 1, 0, 1, 0, 1, 10, 6, 0, 0, 0, 0, 9, 16, 14, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 6], "bins": [0.0, 15.777319937691583, 31.554639875383167, 47.33195981307475, 63.10927975076633, 78.88659968845792, 94.6639196261495, 110.44123956384108, 126.21855950153267, 141.99587943922424, 157.77319937691584, 173.5505193146074, 189.327839252299, 205.1051591899906, 220.88247912768216, 236.65979906537376, 252.43711900306533, 268.2144389407569, 283.9917588784485, 299.7690788161401, 315.5463987538317, 331.32371869152325, 347.1010386292148, 362.8783585669064, 378.655678504598, 394.4329984422896, 410.2103183799812, 425.98763831767275, 441.7649582553643, 457.5422781930559, 473.3195981307475, 489.0969180684391, 504.87423800613067, 520.6515579438222, 536.4288778815138, 552.2061978192054, 567.983517756897, 583.7608376945885, 599.5381576322802, 615.3154775699718, 631.0927975076634, 646.8701174453549, 662.6474373830465, 678.4247573207381, 694.2020772584297, 709.9793971961212, 725.7567171338128, 741.5340370715044, 757.311357009196, 773.0886769468876, 788.8659968845792]}, "nelements": {"counts": [5274, 133557, 231743, 51303, 11424, 1371, 39, 1], "bins": [0.5, 1.5, 2.5, 3.5, 4.5, 5.5, 6.5, 7.5, 8.5]}}

‎pages/r2scan_stats.json‎

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