colabfit/Alex_MP-20_validation · Datasets at Hugging Face

Fe2Hf2Rb2Te6

FeHfRbTe3

A3BCD

[ 37, 37, 72, 72, 26, 26, 52, 52, 52, 52, 52, 52 ]

[ "Fe", "Hf", "Rb", "Te" ]

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

4

12

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[ true, true, true ]

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3

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1

VASP

PBE

null

{"alex_mp_file_key": "53030", "alex_mp_id": "alex<agm002274379>", "alex_mp_split": "val", "chemical_system": "Fe-Hf-Rb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0148781487100122, "hhi_score": 4171.323826207354, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.72026824951172, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "10797111123864545857870625199088191016274238279362004972271306842199270181392929593468006790547309155777846207304231959600537545040850333734211262175223313", "id": "MD_1079711112386454585787062"}

MD_1079711112386454585787062

2025-07-10T13:10:13

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PO_4577875550551839620712448

null

[ "alex_mp_val_agm002274379" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4953317520676099739990388954877976212582937937608296599740775890109828553277321296557749978368059496978522242979085039748170028494551488727774893338569262

CO_4953317520676099739990388

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

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4,345

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null

0

2025-07-10T09:12:15

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2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

ErGaHoPd

ABCD

[ 67, 68, 31, 46 ]

[ "Er", "Ga", "Ho", "Pd" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 3.5079768465548327, 0, -1.1882553926460995 ], [ -2.7436104040219797e-16, 4.48065582, 2.7436104040219797e-16 ], [ 0, 0, 5.77226602 ] ]

[ [ 3.004022752006494, 0, 3.0962334707443224 ], [ 0.49500121143940357, 2.24032791, 1.4613465006093544 ], [ 2.0289631177818825, 0, 0.21765468690928153 ], [ 1.4879630337455014, 2.24032791, 4.392776033042662 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1677210806040145101218662837781002649855722522824600569837537948954954549007063252915711685303093397277793948640421572033619584539506434948658428555483247

1

VASP

PBE

null

{"alex_mp_file_key": "34574", "alex_mp_id": "alex<agm005207788>", "alex_mp_split": "val", "chemical_system": "Er-Ga-Ho-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -9.505262318542969e-06, "hhi_score": 3961.228733203508, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 86.02120208740234, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "4508008311375521963497456364293666442749672109501942721489056778231492900651683942349943365364203055456609911071163040741173936417742900325489768246154110", "id": "MD_4508008311375521963497456"}

MD_4508008311375521963497456

2025-07-10T13:10:13

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PO_9322353972593151544418645

null

[ "alex_mp_val_agm005207788" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8483384717274914811753318222637965263906123379391737808981068997094397578714056878558846566441673197726353072932290806756837941019020546007420279578142108

CO_8483384717274914811753318

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ho3Rh2Si4

A4B3C2

[ 67, 67, 67, 14, 14, 14, 14, 45, 45 ]

[ "Ho", "Rh", "Si" ]

[ 0.3333333333333333, 0.2222222222222222, 0.4444444444444444 ]

3

9

[ [ 4.14688563, 0, 2.5392351066048277e-16 ], [ -2.073442813866295, 5.0456139424133895, -1.6532517620648188 ], [ 0, 0, 8.00252347 ] ]

[ [ 2.0734428152715, 1.208324636051947, 5.186684684350439 ], [ 0, 0, 0 ], [ 8.622051104411731e-10, 3.837289306361442, 1.1625870235847415 ], [ 2.0734427947630545, 2.2140716565264533, -0.13889258046109834 ], [ 2.13706509062229e-8, 2.831542285886936, 6.48816428839628 ], [ 2.073442795189126, 4.110326498749994, 3.395921395840225 ], [ 2.094457902011029e-8, 0.9352874436633956, 2.953350312094956 ], [ 2.0734427946917107, 1.8965523820777246, 2.2719532515064786 ], [ 2.1441994559864107e-8, 3.1490615603356646, 4.077318456428703 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9921434282295713388319566086343970083826977312243683965523573634553493929744883676475503947261164895112430070851521075748737167889603959506504988618730341

1

VASP

PBE

null

{"alex_mp_file_key": "30085", "alex_mp_id": "alex<agm003338261>", "alex_mp_split": "val", "chemical_system": "Ho-Rh-Si", "dft_bulk_modulus": NaN, "dft_mag_density": -8.992993087710531e-05, "hhi_score": 4050.31851888044, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 103.91029357910156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10920351967130677087324289591428361202368576985620346220838321631930116141994901934276293610949370025410020631952630961735025138879873827537637898694142576", "id": "MD_1092035196713067708732428"}

MD_1092035196713067708732428

2025-07-10T13:10:13

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PO_3913922277213960891953808

null

[ "alex_mp_val_agm003338261" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11604588226694553496364240361603311779461359333607584714342008498221886978391234044647539887402230577980684936340025045743955410240895711725948787421187303

CO_1160458822669455349636424

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Cd2Cl12Pb2Sn2

CdCl6PbSn

A6BCD

[ 48, 48, 50, 50, 82, 82, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]

[ "Cd", "Cl", "Pb", "Sn" ]

[ 0.1111111111111111, 0.6666666666666666, 0.1111111111111111, 0.1111111111111111 ]

4

18

[ [ 6.61539814, 0, 4.050763078618177e-16 ], [ -4.050763078618177e-16, 6.61539814, 4.050763078618177e-16 ], [ 0, 0, 12.80185089 ] ]

[ [ 3.30769907, 3.30769907, 10.662799994289122 ], [ 0, 0, 4.2618745492891215 ], [ 3.30769907, 3.30769907, 2.138949505051831 ], [ 0, 0, 8.53987495005183 ], [ 3.30769907, 3.30769907, 6.393181989452167 ], [ 0, 0, 12.794107434452167 ], [ 1.2420499315724889, 5.373348208427511, 6.286840598627185 ], [ 5.373348208427511, 1.242049931572489, 6.286840598627185 ], [ 2.0656491384275113, 2.0656491384275113, 12.687766043627187 ], [ 4.549749001572489, 4.549749001572489, 12.687766043627187 ], [ 1.2750280220702959, 5.340370117929703, 2.2832902458180717 ], [ 5.340370117929703, 1.275028022070296, 2.2832902458180717 ], [ 2.0326710479297043, 2.0326710479297043, 8.684215690818073 ], [ 4.5827270920702965, 4.5827270920702965, 8.684215690818073 ], [ 5.2171257798133555, 1.3982723601866447, 10.636574250574377 ], [ 1.3982723601866445, 5.2171257798133555, 10.636574250574377 ], [ 4.705971430186644, 4.705971430186644, 4.235648805574376 ], [ 1.909426709813355, 1.9094267098133553, 4.235648805574376 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5436990508768784724584114865455766626537775044382746153787279961699507487380694046369537587926784084973106244632575071799862854877759425067885842263019208

1

VASP

PBE

null

{"alex_mp_file_key": "55102", "alex_mp_id": "alex<agm005088715>", "alex_mp_split": "val", "chemical_system": "Cd-Cl-Pb-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 1.36145462677212e-05, "hhi_score": 1579.1792811183352, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.06185340881348, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4_2nm", "hash": "6363607210522676997384698470232078022963524793322093462890881379996724482596631667968337513171377728125085277133420748117697778149615583861832666951483710", "id": "MD_6363607210522676997384698"}

MD_6363607210522676997384698

2025-07-10T13:10:13

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PO_1135835154429486089863883

null

[ "alex_mp_val_agm005088715" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6908176276610451514935531366828751689661416328828510088237808940938174330314212946261752828365515270201855310636052921752116218633755524136961444367099148

CO_6908176276610451514935531

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

HOPr2Sb

A2BCD

[ 59, 59, 51, 1, 8 ]

[ "H", "O", "Pr", "Sb" ]

[ 0.2, 0.2, 0.4, 0.2 ]

4

5

[ [ 0.3464298763583204, -3.840923283523063, 1.1558598085940113 ], [ 3.856514660823063, 0, -1.1558598085940113 ], [ -0.3464298763583204, 3.840923283523063, 5.8556813414059885 ] ]

[ [ 2.6244958917829493, -1.3481411037953595, 1.7450631438032393 ], [ 1.2320187690401139, 1.34814110379536, 4.110618197602749 ], [ 0, 0, 0 ], [ 1.0507361342953458, -0.9602308208807657, 3.5057705750000006 ], [ 2.805778526527717, 0.9602308208807662, 2.3499107664059893 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1975464347304017790389699557456108984149359299680885281887751906901370464001810326818429056470499359702296077694579844436329541253955895857596114661032367

1

VASP

PBE

null

{"alex_mp_file_key": "55313", "alex_mp_id": "alex<agm005017699>", "alex_mp_split": "val", "chemical_system": "H-O-Pr-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 3.995802275111049e-07, "hhi_score": 3087.915286598549, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 66.5182113647461, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "4877818305536854243786519048994055955661581184093177999204439358784174828957348692621451414037997273551698857843814601514244111189047439714832783268305696", "id": "MD_4877818305536854243786519"}

MD_4877818305536854243786519

2025-07-10T13:10:13

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PO_7631032672242991593976808

null

[ "alex_mp_val_agm005017699" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7816030118820400472200790223401040681433251045742424987977023880558339992133965177298449469215019086123606936332232811371446300650394114843188892165728333

CO_7816030118820400472200790

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Cr2O8SmTm

A8B2CD

[ 62, 69, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Cr", "O", "Sm", "Tm" ]

[ 0.16666666666666666, 0.6666666666666666, 0.08333333333333333, 0.08333333333333333 ]

4

12

[ [ -2.493377113589479, -4.755905701476368, -2.708029526070878 ], [ 0, 0, 6.01406621 ], [ -3.289055137582384, 4.755905701476368, -1.653018341964561 ] ]

[ [ -3.5145604039833014, -1.1889764253690918, -1.3540147630354393 ], [ 0, 0, 0 ], [ -2.2678718471885615, 1.1889764253690935, 3.0070331050000005 ], [ -1.2466885567947394, -2.377952850738183, 1.6530183419645612 ], [ -1.6113167801880308, 0.3791171181113042, 4.385385394395321 ], [ -2.2825792253710655, -2.3664781343750607, 3.02653401799666 ], [ -4.386358747082736, 0.6755435415863216, -0.19807357419460028 ], [ -3.7735962580291766, 0.37911711811130316, 2.7546175968089535 ], [ -1.8453422104933672, -1.532485554343813, 0.27950266593246215 ], [ -1.2283334571301798, 1.1096253752754424, 1.628680815604681 ], [ -2.4582408934068596, 2.8880460899783222, 3.2594486131910463 ], [ -3.050584319396558, 3.2234201471325554, 0.19807357419460006 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9477164937389502449267399083998880139993517600653742262014038350925068207160214276447339941742572173203422301558307479705048886445837825700940864650522459

1

VASP

PBE

null

{"alex_mp_file_key": "60543", "alex_mp_id": "alex<agm004890094>", "alex_mp_split": "val", "chemical_system": "Cr-O-Sm-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0120925149990083, "hhi_score": 2684.9755989502355, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 73.9488754272461, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "6072859159541057961358661885297739744171238704265279827542962077672107681021769622420783464328467273253742957070362307077769229885316579352131388379257243", "id": "MD_6072859159541057961358661"}

MD_6072859159541057961358661

2025-07-10T13:10:13

12217824325353096788313123283653565528551965638770714920284102440856660833518935979671887173262735200982534942642902586788603248922781237121869788841127720

PO_1221782432535309678831312

null

[ "alex_mp_val_agm004890094" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10396013741941363382376595652736283566459064222715957087416070998942506193605507672134340968758804960030868007165380102525698915158610780167091133757367437

CO_1039601374194136338237659

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Cl6NiRbSb

A6BCD

[ 37, 28, 51, 17, 17, 17, 17, 17, 17 ]

[ "Cl", "Ni", "Rb", "Sb" ]

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

4

9

[ [ -3.3427567000000007, -5.789824441741275, -8.187392585966738e-16 ], [ -3.342756699999999, 5.789824441741275, 4.093696292983369e-16 ], [ 0, 0, -7.31838492 ] ]

[ [ 0, 0, 0 ], [ -3.3427567000000007, -1.9299414805804251, -3.6591924600000003 ], [ -3.3427567000000002, 1.9299414805804247, -3.65919246 ], [ -1.385558044303222, -2.0632921188407516, -2.225624336134769 ], [ -5.299955355696779, -2.063292118840751, -5.092760583865231 ], [ -2.479642412495922, -0.16828240536409791, -5.092760583865231 ], [ -2.2486723318072994, -3.5582499175364255, -5.092760583865231 ], [ -4.205870987504078, -0.16828240536409791, -2.225624336134769 ], [ -4.4368410681927015, -3.5582499175364255, -2.2256243361347687 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12892959912467619279495871016833163723534737745869624445328486368219846152450047696087760297225613929999739472868297539989739643747545734166644039924637278

1

VASP

PBE

null

{"alex_mp_file_key": "46942", "alex_mp_id": "alex<agm005099216>", "alex_mp_split": "val", "chemical_system": "Cl-Ni-Rb-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0070675516657231, "hhi_score": 2786.875583947157, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.07582664489746, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "13258503053039520368431896346686771344415240813817846048694062301305669641462146524308770671750559865849309839422645425317015714383707910579773827141859324", "id": "MD_1325850305303952036843189"}

MD_1325850305303952036843189

2025-07-10T13:10:13

4898606471434603664504512238390983934198563736218944995246787820680257025177720144043299678115742893981569624392296346569678843287040383388882353779984923

PO_4898606471434603664504512

null

[ "alex_mp_val_agm005099216" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9127990600406050170869403774859069149603485706567199979120479100547013137152001691078862667641228886579875601790273636290551249654234444773827725507391827

CO_9127990600406050170869403

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ba2Bi3Pd4Sm

A4B3C2D

[ 56, 56, 62, 83, 83, 83, 46, 46, 46, 46 ]

[ "Ba", "Bi", "Pd", "Sm" ]

[ 0.2, 0.3, 0.4, 0.1 ]

4

10

[ [ 4.84358401, 0, 2.9658398271239005e-16 ], [ -2.9658398271239005e-16, 4.84358401, 2.9658398271239005e-16 ], [ 0, 0, 11.75014816 ] ]

[ [ 2.421792005, 0, 2.6502781128939588 ], [ -1.4829199135619503e-16, 2.421792005, 9.099870047106041 ], [ 2.421792005, 2.421792005, 5.87507408 ], [ 0, 0, 5.87507408 ], [ 2.421792005, 0, 10.31049791715826 ], [ -1.4829199135619503e-16, 2.421792005, 1.439650242841741 ], [ 2.421792005, 2.421792005, 2.9658398271239005e-16 ], [ 0, 0, 0 ], [ 2.421792005, 0, 7.516757310316634 ], [ -1.4829199135619503e-16, 2.421792005, 4.233390849683367 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4178699193061243580463936233262530728415036705470507635556354143634474856434501530335321720636910971474495131872027371305086123453099711626467368488741521

1

VASP

PBE

null

{"alex_mp_file_key": "48368", "alex_mp_id": "alex<agm004538959>", "alex_mp_split": "val", "chemical_system": "Ba-Bi-Pd-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002189038904896, "hhi_score": 5593.334132808965, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.89577865600586, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "8075270443591602393142679715791516439344176905822452898673227158077697616223779590197359015453399136431975852848047735204870116986750772930815227178340968", "id": "MD_8075270443591602393142679"}

MD_8075270443591602393142679

2025-07-10T13:10:13

12324531367153909411758283300697294220323430562139272229893762251841842883402495402243253367730734883717385306720826231472656942458863843768571595462012015

PO_1232453136715390941175828

null

[ "alex_mp_val_agm004538959" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

626536571360657691415891625591649888093365880078222843745447330038054567671948836127644398682645161696445525124802615601061594458174283220722532560199911

CO_6265365713606576914158916

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ho2O8Ta2

HoO4Ta

A4BC

[ 67, 67, 73, 73, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Ho", "O", "Ta" ]

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

3

12

[ [ 3.7488593145318125, 0, -0.9359885531513288 ], [ -3.3328237693944765e-16, 5.44291427, 3.3328237693944765e-16 ], [ 0, 0, 7.97553596 ] ]

[ [ 3.007811834510821, 4.613489900618639, 4.071473985641101 ], [ 0.7410474800209907, 1.8920327656186386, 2.9680734212075706 ], [ 2.1955211070536538, 4.266869281024513, 0.8180542204316059 ], [ 1.553338207478158, 1.5454121460245127, 6.2214931864170655 ], [ 3.3730986617347716, 1.213257159685766, 5.534535680517178 ], [ 0.37576065279704074, 3.9347142946857665, 1.5050117263314946 ], [ 1.8051731553120591, 5.22814231582007, 7.230152733003507 ], [ 1.943686159219753, 2.50668518082007, -0.1906053261548345 ], [ 2.62639925145682, 3.047818139098332, 2.5438248392670517 ], [ 1.1224600630749926, 0.3263610040983317, 4.49572256758162 ], [ 2.5071074365151866, 0.3181250583706812, 2.0660325037700917 ], [ 1.2417518780166257, 3.039582193370681, 4.973514903078581 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12375163332156384647209886983150070539878829587306370851072441227060409014202297441309270430595650168361396086806295791593921829059025892036407890800796250

1

VASP

PBE

null

{"alex_mp_file_key": "60248", "alex_mp_id": "alex<agm002173304>", "alex_mp_split": "val", "chemical_system": "Ho-O-Ta", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 3444.537628227868, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 127.69039916992188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "6130142819668487651148197452571930419938449647441144840789563652628773986761692228196623371244956348411761249802395334354301247779990899059490604785403807", "id": "MD_6130142819668487651148197"}

MD_6130142819668487651148197

2025-07-10T13:10:13

5421432115775126080259806177863864158538303096157376803741496499881990533585946150730757497442200858921109588901541004953284873141393003586797902140772968

PO_5421432115775126080259806

null

[ "alex_mp_val_agm002173304" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11946098271237463623025219499246289060414147474319061140116422996709535532533022800239288168077089786772900528906187282607067681598179579585980070990010398

CO_1194609827123746362302521

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Hf6Mg2N2

Hf3MgN

A3BC

[ 72, 72, 72, 72, 72, 72, 12, 12, 7, 7 ]

[ "Hf", "Mg", "N" ]

[ 0.6, 0.2, 0.2 ]

3

10

[ [ 3.27294249, 0, 2.0040992720859343e-16 ], [ -1.636471243600423, 5.9501698611167, 3.778713113277935e-16 ], [ 0, 0, 9.20167006 ] ]

[ [ 1.7420210656255002e-8, 4.487351125132547, 8.92649568113961 ], [ 1.6364712289793668, 1.4628187359841531, 4.325660651139611 ], [ 1.6364712289793668, 1.4628187359841531, 0.27517437886039003 ], [ 1.7420210656255002e-8, 4.487351125132547, 4.87600940886039 ], [ 7.033781560083039e-11, 0.29903459262181425, 6.901252545 ], [ 1.6364712463292392, 5.651135268494886, 2.3004175150000004 ], [ 1.6364712456873372, 2.9221473403345697, 6.901252545 ], [ 7.122403615743568e-10, 3.0280225207821307, 2.3004175150000004 ], [ 0, 0, 0 ], [ 0, 0, 4.60083503 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12599366748305048294234107792273154257246101392531784697848645004602273686276325251073466042956894628000399041032962715045709764618662221729362594351170556

1

VASP

PBE

null

{"alex_mp_file_key": "32854", "alex_mp_id": "alex<agm002164645>", "alex_mp_split": "val", "chemical_system": "Hf-Mg-N", "dft_bulk_modulus": NaN, "dft_mag_density": -1.983833459805133e-06, "hhi_score": 2459.7819170600947, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 129.27606201171875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "5492991405338882663406365276215146761444779064977414588934803280565936260447752441694602869398532721918555926462504673707343655359618469476244425157056278", "id": "MD_5492991405338882663406365"}

MD_5492991405338882663406365

2025-07-10T13:10:13

9488599527614009989327582874649812308780674533397272715951729854029303834482167684069258576600698379611755671481297566931111454896652135343305016969867165

PO_9488599527614009989327582

null

[ "alex_mp_val_agm002164645" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

452257014993756755739156653399944422409166632486727663075632044958486641615777616075822559274520517621195787853561556545130992806610651569105215771578993

CO_4522570149937567557391566

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Br2HgIn

A2BC

[ 49, 80, 35, 35 ]

[ "Br", "Hg", "In" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 4.1377241, 0, 2.533625287409931e-16 ], [ -3.173665120365189e-16, 5.182988470757149, -2.7754561245921083 ], [ 0, 0, 5.87933042 ] ]

[ [ 2.06886205, 0.027303413135216874, 5.833737956509608 ], [ -6.627362708390457e-17, 1.0823304667116567, 4.072006476883119 ], [ 2.06886205, 2.300985969376556, 2.0370408761557584 ], [ -2.5544475420692436e-16, 4.171729422471441, -1.0868104226807542 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12495040078399930972824666044831743306061295932726717130800787544240061458296456413872550231827093721455905938661361159721885628706167303960909285997197604

1

VASP

PBE

null

{"alex_mp_file_key": "18160", "alex_mp_id": "alex<agm002041256>", "alex_mp_split": "val", "chemical_system": "Br-Hg-In", "dft_bulk_modulus": NaN, "dft_mag_density": -7.007077400088462e-06, "hhi_score": 4112.10944075957, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 14.462139129638672, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "11793756004517556278444546384571815073639250867754357132714820675345505042294140858922380380777033449905920077434651761049756332559697798521651434891321852", "id": "MD_1179375600451755627844454"}

MD_1179375600451755627844454

2025-07-10T13:10:13

1057773244187795484842685440711033185674993404001658292368030444284016178842595579477404975554449651995187558245543616868656933340362881351185121917965195

PO_1057773244187795484842685

null

[ "alex_mp_val_agm002041256" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

457964369252208978224668033484988780863235559833033872229251259416505163896456798264020872460283724011279715124822265269390179989837886810685970292379430

CO_4579643692522089782246680

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Er2Ho6Sm3Zr

A6B3C2D

[ 62, 62, 62, 67, 67, 67, 67, 67, 67, 68, 68, 40 ]

[ "Er", "Ho", "Sm", "Zr" ]

[ 0.16666666666666666, 0.5, 0.25, 0.08333333333333333 ]

4

12

[ [ 3.0890523645767343, -5.217789157869432, 0.5309654441083843 ], [ -6.06362665465783, 0, 0.5309654441083843 ], [ 0, 0, -11.63680232 ] ]

[ [ 1.5664655854216034, -4.3497879123876055, -5.287435715891616 ], [ -4.541039875502699, -0.8680012454818262, -5.287435715891616 ], [ -1.487287145040548, -2.608894578934716, -5.287435715891616 ], [ -2.2204337795200213, -0.41972000341684906, -2.555212432824575 ], [ -0.7317881687212119, -1.2836513733555366, -8.565081550378842 ], [ -0.7541405105610745, -4.798069154452583, -8.019658998958656 ], [ 0.7700054768801563, -2.1245193847259602, -2.555212432824575 ], [ -2.242786121359883, -3.934137784513895, -2.0097898814043895 ], [ -3.7445797669612517, -3.0932697731434717, -8.019658998958656 ], [ 0.038159358165212945, -3.4785261052462886, 0.5309654441083844 ], [ -3.012733648246309, -1.7392630526231443, 0.5309654441083844 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6410102194200508714055333623809378385766263778933135270185490424548218031214925832708978370550280907416672874293934233979143211339976985538751713640142190

1

VASP

PBE

null

{"alex_mp_file_key": "29820", "alex_mp_id": "alex<agm004655024>", "alex_mp_split": "val", "chemical_system": "Er-Ho-Sm-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002044171590192, "hhi_score": 3075.5615601150257, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.8795280456543, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9346776680791350535071549516094206163494001373223769771311102060538798509110916072250735295944821101955912910459570385723442052483360865958407105534808433", "id": "MD_9346776680791350535071549"}

MD_9346776680791350535071549

2025-07-10T13:10:13

4073349557923333610639279844619805665243695414451412460327217548159530030074819707691285226730920094145427880141123057007175084419153945609435810474561846

PO_4073349557923333610639279

null

[ "alex_mp_val_agm004655024" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10479005097750784457162271630906512342986725915463483676515340457654499009340057371048393579170131910419381064321255837170280745199573017346106807288707641

CO_1047900509775078445716227

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Br3InPr3

A3B3C

[ 59, 59, 59, 49, 35, 35, 35 ]

[ "Br", "In", "Pr" ]

[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]

3

7

[ [ 6.18174207, 0, 3.785225319590017e-16 ], [ -3.785225319590017e-16, 6.18174207, 3.785225319590017e-16 ], [ 0, 0, 6.18174207 ] ]

[ [ -1.8926126597950084e-16, 3.090871035, 3.090871035 ], [ 3.090871035, 0, 3.090871035 ], [ 3.090871035, 3.090871035, 3.785225319590017e-16 ], [ 3.090871035, 3.090871035, 3.0908710350000006 ], [ 0, 0, 3.090871035 ], [ 3.090871035, 0, 1.8926126597950084e-16 ], [ -1.8926126597950084e-16, 3.090871035, 1.8926126597950084e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4950285945528151485359436281252051776652676055947861747452554197890164490233129442197714969426386829328387324953513460671602568943633005602171715008452409

1

VASP

PBE

null

{"alex_mp_file_key": "41279", "alex_mp_id": "alex<agm002201483>", "alex_mp_split": "val", "chemical_system": "Br-In-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": -8.932022617675006e-07, "hhi_score": 4109.460047723202, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.974063873291016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pm-3m", "hash": "3901217667043599823289421244607248381719796460606576750411137510416649500739313919785108425902795017449134565702453669197952837798713707883746776586492799", "id": "MD_3901217667043599823289421"}

MD_3901217667043599823289421

2025-07-10T13:10:13

3003033550131849860705833836113117826306058140871765999009678667245941502510099291668718902549882225248437366162130642140849065345522455277667238927007174

PO_3003033550131849860705833

null

[ "alex_mp_val_agm002201483" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

356431778194884890340502896073501039557155862706167368870688151535781554934649617341245214373830316835190402677343474689640828012900862243989090858732669

CO_3564317781948848903405028

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

In2Sb2Se10Sn4

InSbSe5Sn2

A5B2CD

[ 49, 49, 50, 50, 50, 50, 51, 51, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]

[ "In", "Sb", "Se", "Sn" ]

[ 0.1111111111111111, 0.1111111111111111, 0.5555555555555556, 0.2222222222222222 ]

4

18

[ [ 4.09784567, 0, 2.5092067915826704e-16 ], [ -2.048922834010767, 9.285299098194569, 5.82238303802677e-16 ], [ 0, 0, 13.74701781 ] ]

[ [ 2.048922835087174, 0.8182524979618032, 12.787545664242296 ], [ 9.020584019631063e-10, 8.467046600232765, 5.914036759242297 ], [ 2.0489228357296234, 6.848509586594076, 11.184276479690949 ], [ 2.770183429563201e-10, 2.600193690778377, 9.063879265082457 ], [ 2.5960962865604823e-10, 2.4367895116004936, 4.3107675746909475 ], [ 2.0489228357122147, 6.685105407416192, 2.1903703600824587 ], [ 2.048922815108893, 5.614183114601147, 7.22169337209168 ], [ 2.0880340059986375e-8, 3.671115983593422, 0.34818446709168027 ], [ 6.876835148850076e-10, 6.45484633190738, 0.24121754681028948 ], [ 2.0489228353659055, 3.4345242412466503, 12.1105062743314 ], [ -1.9554852694486642e-8, 8.770387015088783, 10.580934439848926 ], [ 5.800848412287702e-10, 5.444885091820684, 9.328393745505176 ], [ 2.048922835925755, 8.689469811832613, 7.543772802242883 ], [ 2.0489228353015494, 2.83045276628719, 7.11472645181029 ], [ 6.233273013711312e-10, 5.850774856947919, 5.2369973693314 ], [ 2.048922855544086, 0.5149120831057856, 3.7074255348489262 ], [ 2.048922835409148, 3.840414006373885, 2.4548848405051764 ], [ 6.347821370418919e-11, 0.5958292863619572, 0.6702638972428824 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "55356", "alex_mp_id": "alex<agm005155112>", "alex_mp_split": "val", "chemical_system": "In-Sb-Se-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001357848293603, "hhi_score": 2041.4549757250825, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.696897506713867, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "12077244337964555122594498627197366061005905526845427999059773710069843251804184112591933652750594235431070735022852724549595788747668551351746101781914349", "id": "MD_1207724433796455512259449"}

MD_1207724433796455512259449

2025-07-10T13:10:13

12271740668083615795929771187213153052197672404691453871053976934457902264765373821441994837150522176403990264556411379435265423430956155703740730924252729

PO_1227174066808361579592977

null

[ "alex_mp_val_agm005155112" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4957605566295830223619830382043538369458753170424482619452437315803010536426738322221384165444409354580769617417229851991030028922512599386679686925432348

CO_4957605566295830223619830

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Au2Cl9Cs3Pb

A9B3C2D

[ 55, 55, 55, 82, 79, 79, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]

[ "Au", "Cl", "Cs", "Pb" ]

[ 0.13333333333333333, 0.6, 0.2, 0.06666666666666667 ]

4

15

[ [ -3.7924888500000007, -6.568783375338463, -9.288918661909053e-16 ], [ -3.792488849999999, 6.568783375338463, 4.644459330954526e-16 ], [ 0, 0, -9.33707332 ] ]

[ [ -3.7924888500000002, -2.189594458446154, -6.266931194021228 ], [ 0, 0, 0 ], [ -3.7924888500000002, 2.189594458446154, -3.0701421259787725 ], [ 0, 0, -4.66853666 ], [ -3.7924888500000002, -2.189594458446154, -1.412561471484531 ], [ -3.7924888500000002, 2.189594458446154, -7.924511848515469 ], [ -1.9703608070462193, 1.1375883423488218, -6.339633941944475 ], [ -5.614616817104003, 1.137588342348823, -6.339633941944475 ], [ -3.792488812075111, 4.293606624952982, -6.3396339419444745 ], [ -3.7924888879248884, -4.293606624952983, -2.9974393780555264 ], [ -1.9703608828959962, -1.137588342348823, -2.997439378055526 ], [ -5.61461689295378, -1.1375883423488222, -2.9974393780555264 ], [ -5.688733275, -3.2843916876692307, -6.966688996431788e-16 ], [ -3.79248885, 0, -9.33707332 ], [ -1.8962444250000003, -3.2843916876692316, -9.33707332 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8532429399481589110433476247463960744910707242642577691535333979925598117992428039432203625566738612337024749127685347733561782154688670831570373060235843

1

VASP

PBE

null

{"alex_mp_file_key": "41094", "alex_mp_id": "alex<agm004679371>", "alex_mp_split": "val", "chemical_system": "Au-Cl-Cs-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -5.036853749266491e-06, "hhi_score": 2758.157326868777, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 15.55075454711914, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "3830692501971481756901913383427917805004937457176253148882811988933928256690323680858997472478319000872075960800914849434924664166525056567832626239240292", "id": "MD_3830692501971481756901913"}

MD_3830692501971481756901913

2025-07-10T13:10:13

3918307824924500832755558092414735513254306006366457723002422334296161751818785581234832582711720099039944393110960789745938115766610283198118970174895378

PO_3918307824924500832755558

null

[ "alex_mp_val_agm004679371" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2012152777933691087693409338051222405023686010494118099254101441833188208640743932878617965293296245631515307064245810394490904543011893344306726295913562

CO_2012152777933691087693409

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

HoNa4Sc3Se8

A8B4C3D

[ 11, 11, 11, 11, 67, 21, 21, 21, 34, 34, 34, 34, 34, 34, 34, 34 ]

[ "Ho", "Na", "Sc", "Se" ]

[ 0.0625, 0.25, 0.1875, 0.5 ]

4

16

[ [ -2.4768558188265777, -6.582303840106094, -3.823954846068769 ], [ -7.032889775243922, 0, -3.823954846068769 ], [ 0, 0, -8.37930517 ] ]

[ [ 0, 0, 0 ], [ -4.75487279703525, -3.291151920053047, -3.823954846068769 ], [ -3.516444887621961, 0, -1.9119774230343844 ], [ -8.27131768465721, -3.291151920053047, -5.735932269103153 ], [ -4.75487279703525, -3.291151920053047, -8.013607431068769 ], [ -8.27131768465721, -3.291151920053047, -9.925584854103153 ], [ -3.516444887621961, 0, -6.101630008034385 ], [ 0, 0, -4.189652585 ], [ -6.039030871011992, -1.6746312365223277, -9.964403452903296 ], [ -3.6941771024643755, -5.062345224794538, -9.964403452903294 ], [ -2.271810227742446, -1.5724653239288893, -4.201067833654256 ], [ -2.4194138420316915, -1.6746312365223277, -7.996328803474826 ], [ -7.09033175203881, -4.907672603583766, -8.030886058662713 ], [ -7.237935366328055, -5.009838516177204, -11.826147028483282 ], [ -5.8155684916061245, -1.5199586153115543, -6.06281140923424 ], [ -3.4707147230585083, -4.907672603583766, -6.062811409234243 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1120101572797655248792943488554240537549942771022231954841232947444302641237074427964943223668668409073890092055357509312458310711011536897180405195692655

1

VASP

PBE

null

{"alex_mp_file_key": "41253", "alex_mp_id": "alex<agm004722213>", "alex_mp_split": "val", "chemical_system": "Ho-Na-Sc-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 2310.215514021977, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.07290267944336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "7336204598630156620133364193215399779468462581909626232435574875972402729423606067085493459602465420990061387125506227873899472172161159789902065625396193", "id": "MD_7336204598630156620133364"}

MD_7336204598630156620133364

2025-07-10T13:10:13

11309725146306969142516323216638809443192506204069474829470457717916278639545091936618952989117388108783742105401239734779438620439141512824358319674241657

PO_1130972514630696914251632

null

[ "alex_mp_val_agm004722213" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3575173093057265813679894334270115284061846308168882055057558007389693562004174902387108554772065384310250939013800893407639721235370407915569580441115387

CO_3575173093057265813679894

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

S6Sn2

S3Sn

A3B

[ 50, 50, 16, 16, 16, 16, 16, 16 ]

[ "S", "Sn" ]

[ 0.75, 0.25 ]

2

8

[ [ 3.91612306, 0, 2.397933785248069e-16 ], [ -3.44031657268734e-16, 5.61846333993217, -0.927298085816472 ], [ 0, 0, 10.07356744 ] ]

[ [ 2.9370922949999994, 4.323593286475822, 5.495972384364445 ], [ 0.9790307649999999, 1.294870053456347, 3.650296969819083 ], [ 2.9370922949999994, 3.7959721028409694, 0.4725816444678374 ], [ 0.9790307649999999, 1.8224912370912, 8.67368770971569 ], [ 0.9790307649999997, 4.106012731358243, 3.7579911580536653 ], [ 2.937092295, 1.5124506085739267, 5.388278196129863 ], [ 0.9790307649999997, 3.7186982863720455, 8.606781852022829 ], [ 2.937092295, 1.8997650535601243, 0.5394875021606979 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7590986356897124311748023532941240894124427017250997228501478971021669406487534333228058257895497523427369297981790146006552840853641371142953732918085789

1

VASP

PBE

null

{"alex_mp_file_key": "20657", "alex_mp_id": "alex<agm002311197>", "alex_mp_split": "val", "chemical_system": "S-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0003167972323619, "hhi_score": 1331.4301668178964, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 4.419727802276611, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "8946526989939218019012518877580675457187611099257080107921369117318122904227785419082082886102910833242822758868549038015705833865067599781649980921110047", "id": "MD_8946526989939218019012518"}

MD_8946526989939218019012518

2025-07-10T13:10:13

6107044806867674508423953421962021543461806294033967882795402704776557661769007286076246639926046524477066196765734884514693878347333994489246611442121283

PO_6107044806867674508423953

null

[ "alex_mp_val_agm002311197" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

370880888297553625550087483513469354661892471484431195437051040353551466471444727318713424499777411609412476304230015786645228392798711706347925355028271

CO_3708808882975536255500874

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Br6CuNa2Tl3

A6B3C2D

[ 11, 11, 81, 81, 81, 29, 35, 35, 35, 35, 35, 35 ]

[ "Br", "Cu", "Na", "Tl" ]

[ 0.5, 0.08333333333333333, 0.16666666666666666, 0.25 ]

4

12

[ [ 3.731300203574577, -6.354648915841492, 1.2814971582989867 ], [ -7.3691359095080555, 0, 1.2814971582989867 ], [ 0, 0, -8.03709186 ] ]

[ [ 0.006037468737968708, -4.222053713455326, 1.2814971582989867 ], [ -3.6438731746714477, -2.1325952023861663, 1.2814971582989867 ], [ 1.7847307239021557, -5.240299397714734, -2.737048771701013 ], [ -5.422566429835635, -1.1143495181267578, -2.737048771701013 ], [ -1.8189178529667394, -3.177324457920746, -2.7370487717010135 ], [ 0, 0, 0 ], [ -2.432500396820567, -0.38772057900998963, -1.035467745541372 ], [ -0.9237867606813316, -1.6136903949943504, -5.523002615039371 ], [ -1.2053353091129129, -5.9669283368315025, -4.4386297978606555 ], [ 0.8973319463771422, -2.2939443772530903, -1.0354677455413723 ], [ -2.714048945252148, -4.740958520847142, 0.04890507163734447 ], [ -4.535167652310622, -4.060704538588402, -4.4386297978606555 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7250768001380321959424471014300833932088874622311230364075926637815385713206202847685963769645771244463790627320679880169511062273800075057191430268912719

1

VASP

PBE

null

{"alex_mp_file_key": "54262", "alex_mp_id": "alex<agm004626883>", "alex_mp_split": "val", "chemical_system": "Br-Cu-Na-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 6165.720140555623, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 15.761476516723633, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4808209317771585671670453578639168358321452880248824231560875609121363806711366926228874651945551866518268976220661330454075147916984823274621838084283017", "id": "MD_4808209317771585671670453"}

MD_4808209317771585671670453

2025-07-10T13:10:13

3123266655319432383237494018440506462775904530090910378362745854385718549353733693074831439792981436225183282062465284518597258369882130014395460617176075

PO_3123266655319432383237494

null

[ "alex_mp_val_agm004626883" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5945107422355730303764692726380522887059634352117716609537696967997351965307804232189918166066269869641462905105740369684296222274768621941731859120357612

CO_5945107422355730303764692

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Hg2MgY

A2BC

[ 39, 12, 80, 80 ]

[ "Hg", "Mg", "Y" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 1.4699820691597998, 4.157737157302107, 2.5460836300000005 ], [ 1.4699820691597998, 4.157737157302107, -2.5460836299999996 ], [ -2.939964138319599, 4.157737157302107, 0 ] ]

[ [ 0, 0, 0 ], [ 2.220446049250313e-16, 6.236605735953161, 4.440892098500626e-16 ], [ -6.594684951810147e-16, 3.11830286797658, 1.0700608055191905e-15 ], [ 4.440892098500626e-16, 9.354908603929742, 7.771561172376096e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5136551962796214598621385080592662670699579838048351331292829656563207586785963197252919083653203434653038966520189718401812952015525523591511189681762809

1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "8965", "alex_mp_id": "mp-866164", "alex_mp_split": "val", "chemical_system": "Hg-Mg-Y", "dft_bulk_modulus": 62.31277963913139, "dft_mag_density": -1.4595106658490184e-05, "hhi_score": 2890.7312600914265, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.38206100463867, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "4270782535733339758973362663533873054511045640590155823142534984096749213594899715413312858279360837516249716356462824483978701872136396641364584304565500", "id": "MD_4270782535733339758973362"}

MD_4270782535733339758973362

2025-07-10T13:10:13

6587412306069531992288908907142719996823872739667414704590439521260054651680796770400315553782061688666562329072664057747116315764113276007746370249598130

PO_6587412306069531992288908

null

[ "alex_mp_val_mp-866164" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11517261095480014099992268300588371508149240963235874670743447202274007496256786497504410950952863009080218738343674184388943339037412094201518427621293255

CO_1151726109548001409999226

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

LaNiPrRu

ABCD

[ 57, 59, 28, 44 ]

[ "La", "Ni", "Pr", "Ru" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 3.7897256523208758, 0, -1.358217738386477 ], [ -2.504109419717644e-16, 4.08952103, 2.504109419717644e-16 ], [ 0, 0, 5.96619212 ] ]

[ [ 0.5258230699582866, 2.044760515, 1.4671617953989358 ], [ 3.252045402433377, 0, 3.1077284512893337 ], [ 1.6345669219292696, 2.044760515, 4.560800477423121 ], [ 2.1670120448006527, 0, 0.0802471938039023 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12590655558049591114176525494926951667826672506341734460721483245941023417030880036245596080391559867335377708352181117693323060522042355001860612292595656

1

VASP

PBE

null

{"alex_mp_file_key": "29305", "alex_mp_id": "alex<agm005206455>", "alex_mp_split": "val", "chemical_system": "La-Ni-Pr-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": -5.786837228859123e-05, "hhi_score": 4013.000448704585, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 93.275390625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "11444601708151813167745836819354825427232813485353192610211273504527060550119565451512629408341031571071079662192080248042605280347369141420549090692124678", "id": "MD_1144460170815181316774583"}

MD_1144460170815181316774583

2025-07-10T13:10:13

8804985247234345622923131393333988519399734082882779262011073453160808689261523813063208570490091952723921183983844743015005057663228744691063102232688471

PO_8804985247234345622923131

null

[ "alex_mp_val_agm005206455" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11621655873301153559236543278760761409706415279903691973761528942939650320728825698489367178073738832426404536455841378667357558877690819831813799540672405

CO_1162165587330115355923654

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ce2Rb3Se6Ti

A6B3C2D

[ 37, 37, 37, 58, 58, 22, 34, 34, 34, 34, 34, 34 ]

[ "Ce", "Rb", "Se", "Ti" ]

[ 0.16666666666666666, 0.25, 0.5, 0.08333333333333333 ]

4

12

[ [ 3.8317441927129794, -6.086765457845051, 1.063186095219373 ], [ -7.192424994200866, 0, 1.063186095219373 ], [ 0, 0, -8.33262698 ] ]

[ [ 1.9544480129006134, -5.050255463514566, -3.1031273947806275 ], [ -5.315128814388499, -1.0365099943304856, -3.1031273947806275 ], [ -1.680340400743943, -3.0433827289225257, -3.1031273947806275 ], [ 0.15226600201851231, -4.05521819344, -7.269440884780627 ], [ -3.5129468035063987, -2.0315472644050523, -7.269440884780627 ], [ 0, 0, 0 ], [ -2.454335433118552, -0.3914296608280466, -1.1401011782574193 ], [ -0.826345670220163, -1.496652785206217, -6.190733660934618 ], [ -0.9063453683693333, -5.695335797017005, -5.066153611303835 ], [ 0.9762833828339064, -2.285574403523013, -1.1401011782574195 ], [ -2.5343351312677234, -4.590112672638835, -0.015521128626636377 ], [ -4.336964184321792, -3.801191054322038, -5.066153611303835 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7041958290858681376301620995453163243198361298053280414390176941461677039636146445753550839415662098394770022576643267114770188835293039027576481165664443

1

VASP

PBE

null

{"alex_mp_file_key": "44531", "alex_mp_id": "alex<agm004623123>", "alex_mp_split": "val", "chemical_system": "Ce-Rb-Se-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0082192401382174, "hhi_score": 3197.572549114472, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.7878532409668, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9625877017694562278644324935234779404204626130302261705419066230703474594208934569185862263641703704119052159629792092961723411430222177406553410824692031", "id": "MD_9625877017694562278644324"}

MD_9625877017694562278644324

2025-07-10T13:10:13

4901926273846476693546772474795509846580214151925964620232043352210872965948018317150753445984616568546888918980918649131460889304229853483983743537489516

PO_4901926273846476693546772

null

[ "alex_mp_val_agm004623123" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12617441010420771867425111152192220320338032729121698148009115163268626903699771465495707663966139258387005918216032768360857882606129042674131983695787204

CO_1261744101042077186742511

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Dy2Ge4

DyGe2

A2B

[ 66, 66, 32, 32, 32, 32 ]

[ "Dy", "Ge" ]

[ 0.3333333333333333, 0.6666666666666666 ]

2

6

[ [ 3.9139034, 0, 2.3965746354909714e-16 ], [ -2.4139671625055185e-16, 3.9423075521631485, -0.9969676398475467 ], [ 0, 0, 8.29301406 ] ]

[ [ 2.93542755, 0.40871077200925904, 1.6161642724474954 ], [ 0.9784758499999998, 3.5335967801538892, 5.679882147704959 ], [ 2.93542755, 1.7657319170379335, 6.982230909746319 ], [ 0.9784758499999999, 2.176575635125215, 0.31381551040613553 ], [ 0.9784758499999999, 1.0023866114816822, 3.9637356997611097 ], [ 2.93542755, 2.9399209406814664, 3.332310720391345 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6244767569666437198736588636931181019681157985277497523455038727706612308235396202657008451502596158344037822882866775706868219606026078104533279473163689

1

VASP

PBE

null

{"alex_mp_file_key": "11863", "alex_mp_id": "alex<agm002152017>", "alex_mp_split": "val", "chemical_system": "Dy-Ge", "dft_bulk_modulus": NaN, "dft_mag_density": -7.111619470099969e-08, "hhi_score": 2533.5694327116776, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.29550170898438, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "11424739512819821568077636522110842626108619774974127669713087210869287741584291041706640487317243221336085326061923528609077798746224429817878201813395447", "id": "MD_1142473951281982156807763"}

MD_1142473951281982156807763

2025-07-10T13:10:13

12709983810665646849486360747972488564519391812301807868870101959947642651597942391553168099086613332059246910793210500707910164444876489403200490805914589

PO_1270998381066564684948636

null

[ "alex_mp_val_agm002152017" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12071877466255356920846461276656893524484734649030500435987584175839927449631260080150893855370502854795286534415350493898978841530904653797002386863994460

CO_1207187746625535692084646

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

As2FeMnSr

A2BCD

[ 38, 25, 26, 33, 33 ]

[ "As", "Fe", "Mn", "Sr" ]

[ 0.4, 0.2, 0.2, 0.2 ]

4

5

[ [ 0.3539882025080824, -3.797971231633024, 1.162008607293011 ], [ 3.8144322151307093, 0, -1.162008607293011 ], [ -0.3539882025080824, 3.797971231633024, 5.679660642706989 ] ]

[ [ 0, 0, 0 ], [ 2.7723271107210112, 0.9494928079082564, 2.2588260177069888 ], [ 1.0421051044096978, -0.9494928079082556, 3.4208346249999995 ], [ 2.5641396041833096, -1.3722445299447794, 1.575425700609311 ], [ 1.2502926109474, 1.3722445299447807, 4.104234942097677 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8980663703160074116749183115581157304158397994648302058764890325889584466535696109409207915643167218410580746636060578295745436187894542926936166692971407

1

VASP

PBE

null

{"alex_mp_file_key": "63175", "alex_mp_id": "alex<agm005022586>", "alex_mp_split": "val", "chemical_system": "As-Fe-Mn-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0371145508225306, "hhi_score": 2984.3947951255013, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 60.49013137817383, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "7803072523893847235035949029023823786976415322719318160400756626636518668001115335419372218469820162126567605254406405466486574167915563017124350746349799", "id": "MD_7803072523893847235035949"}

MD_7803072523893847235035949

2025-07-10T13:10:13

916918725662697377585089048531799461542676898039886203610328614718676471994311862557426569886514252830582655887928599368631330834166927983526659428740846

PO_9169187256626973775850890

null

[ "alex_mp_val_agm005022586" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10906141917068259380084963660228050143173465706815277074275647385536663566729180929648181899280110152394516161049959951043739460927618624929843170607961387

CO_1090614191706825938008496

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Bi4ErSc2Sm

A4B2CD

[ 62, 68, 21, 21, 83, 83, 83, 83 ]

[ "Bi", "Er", "Sc", "Sm" ]

[ 0.5, 0.125, 0.25, 0.125 ]

4

8

[ [ 4.40412428, 0, 2.6967483512745706e-16 ], [ -4.380606968038506e-16, 7.15407409073123, -2.5301187247277293 ], [ 0, 0, 7.59892987 ] ]

[ [ 0, 0, 0 ], [ 2.20206214, 0, 3.799464935 ], [ 2.20206214, 3.577037045365615, -1.2650593623638644 ], [ -2.190303484019253e-16, 3.577037045365615, 2.5344055726361354 ], [ 2.2020621399999993, 5.240170690067595, 3.7749155863878925 ], [ 2.20206214, 1.913903400663636, 1.293895558884379 ], [ -1.1606880753913847e-16, 1.8955474773616376, 5.039625965962718 ], [ -3.219918892647121e-16, 5.258526613369592, 0.029185179309553798 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10120576874605675807593380229273998056912556537610745028862080278774776497418531326291044218394331267479985331133658796721566622321995384432107490045609003

1

VASP

PBE

null

{"alex_mp_file_key": "34257", "alex_mp_id": "alex<agm004841734>", "alex_mp_split": "val", "chemical_system": "Bi-Er-Sc-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -7.077856715651716e-05, "hhi_score": 5150.781472922682, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 54.15796661376953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "8784342457559197622420053947332280760356295019294919640099859501773023629345276645654026594072032497140343590452049381031455427635238247789479667062965799", "id": "MD_8784342457559197622420053"}

MD_8784342457559197622420053

2025-07-10T13:10:13

9994239623724116444330964455235703340197575354726199514461329663831199032765988331676732432353383300873122573258042755272066773438593995565355905606830035

PO_9994239623724116444330964

null

[ "alex_mp_val_agm004841734" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12615060938543387919029148276670918451586001674521345173113455934184200324251096731248117519678631525780673168996397536004439015486762190312342727375180970

CO_1261506093854338791902914

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ag2F6MgNi

A6B2CD

[ 12, 28, 47, 47, 9, 9, 9, 9, 9, 9 ]

[ "Ag", "F", "Mg", "Ni" ]

[ 0.2, 0.6, 0.1, 0.1 ]

4

10

[ [ 1.629143681968919, 4.60791418018977, 2.8217596300000003 ], [ 1.629143681968919, 4.60791418018977, -2.8217596299999994 ], [ -3.2582873639378374, 4.60791418018977, 0 ] ]

[ [ 0, 6.911871270284654, -2.220446049250313e-16 ], [ 0, 0, 0 ], [ 0, 10.367806905426981, 5.551115123125783e-16 ], [ 1.1102230246251565e-16, 3.4559356351423274, 2.220446049250313e-16 ], [ 0.8096636220651704, 5.766833994999966, 1.4023785304571201 ], [ -0.8096636220651712, 8.056908545569343, -1.4023785304571206 ], [ -0.809663622065171, 8.056908545569343, 1.4023785304571208 ], [ -1.6193272441303415, 5.766833994999967, -1.3981552182419533e-16 ], [ 1.6193272441303408, 8.056908545569343, -6.175519391442435e-16 ], [ 0.8096636220651704, 5.766833994999966, -1.4023785304571217 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "31082", "alex_mp_id": "alex<agm004937577>", "alex_mp_split": "val", "chemical_system": "Ag-F-Mg-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0157191318795988, "hhi_score": 1388.8397464808957, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.87423706054688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "1429766530057383467500296922296609501297593365371886543917177768535029913469456454799223654394858880174158295329815764710191438064271052043803728046209571", "id": "MD_1429766530057383467500296"}

MD_1429766530057383467500296

2025-07-10T13:10:13

1633479662663333776160900463240110221476929777327371000011885888931883217782018602777413626647777703341719764739525439044095957150241548858852150322736454

PO_1633479662663333776160900

null

[ "alex_mp_val_agm004937577" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11674746535540849754959942943512442156634430441961714530556813224697991820496448709533432761244853818788052144075296612384873742364091385132891162335777951

CO_1167474653554084975495994

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Hf2LiRu

A2BC

[ 3, 72, 72, 44 ]

[ "Hf", "Li", "Ru" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 1.3321865790061371, 3.7679926552837912, 2.3074148400000003 ], [ 1.3321865790061371, 3.7679926552837912, -2.3074148399999994 ], [ -2.664373158012274, 3.7679926552837912, 0 ] ]

[ [ 4.440892098500626e-16, 5.651988982925688, -6.825980669589158e-17 ], [ 4.440892098500626e-16, 8.47798347438853, 5.209816089646324e-16 ], [ -1.8478254015933102e-16, 2.825994491462844, 2.220446049250313e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "50126", "alex_mp_id": "alex<agm002158795>", "alex_mp_split": "val", "chemical_system": "Hf-Li-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": -3.165706504046835e-08, "hhi_score": 3797.6223195717766, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 133.33106994628906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "12228935282625449545055757171845883028674495550206818250115942789754071479081923438018008955360404090310637574259605882132119009030349252972057388309414654", "id": "MD_1222893528262544954505575"}

MD_1222893528262544954505575

2025-07-10T13:10:13

1369103652542841220165151668292446917975042515199105981703549865355356969976819430651876260737016083593182279009452138199846962780923847496506841374251963

PO_1369103652542841220165151

null

[ "alex_mp_val_agm002158795" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4432835871586594827838046252875949782900197009959130239255034429175123385154184128082003843932150980053228513118475164685964278641690011743066987292544197

CO_4432835871586594827838046

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ag4Cl12K4

AgCl3K

A3BC

[ 19, 19, 19, 19, 47, 47, 47, 47, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]

[ "Ag", "Cl", "K" ]

[ 0.2, 0.6, 0.2 ]

3

20

[ [ 7.27867565, 0, 4.456903418402141e-16 ], [ -5.154640430751776e-16, 8.418166665426533, -4.233884600443469 ], [ 0, 0, 9.4266894 ] ]

[ [ 5.470718781701659, 0.6914469961181385, 8.303765708797975 ], [ 1.8079568682983411, 7.726719669308395, -3.1109609092414434 ], [ 1.8313809567016581, 3.517636336595128, 3.7193260909802914 ], [ 5.447294693298342, 4.900530328831405, 1.473478708576241 ], [ 2.3059940627752886, 7.5763446112572135, 1.8532880841533041 ], [ 4.972681587224711, 0.8418220541693192, 3.3395167154032275 ], [ 5.945331887775289, 5.050905386882586, 5.935919115181494 ], [ 1.3333437622247108, 3.3672612785439475, -0.7431143156249613 ], [ 3.3346301167567542, 6.446131067285379, 3.6985336213288447 ], [ 3.9440455332432456, 1.9720355981411535, 1.4942711782276878 ], [ 6.973967941756754, 6.18111893085442, 4.090673578005954 ], [ 0.3047077082432454, 2.237047734572113, 1.1021312215505787 ], [ 1.7938695738718187, 1.1200597197033302, 7.606172532271712 ], [ 5.484806076128181, 7.298106945723203, -2.41336773271518 ], [ 5.433207398871819, 3.089023613009936, 4.416919267506555 ], [ 1.8454682511281812, 5.329143052416597, 0.7758855320499777 ], [ 5.463550596348026, 3.8307593898806664, -1.50191767207002 ], [ 1.8151250536519743, 4.587407275545866, 6.6947224716265525 ], [ 1.8242127713480254, 0.3783239428326, 4.098320071848286 ], [ 5.454462878651974, 8.039842722593933, 1.0944847277082455 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8563939253396368742562665921872303620626820949855647818521232988126044967124287600657659031993143500259083853878991844796734312336050143472695320027946134

1

VASP

PBE

null

{"alex_mp_file_key": "9270", "alex_mp_id": "alex<agm003057988>", "alex_mp_split": "val", "chemical_system": "Ag-Cl-K", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 2337.158083177572, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 14.342325210571287, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmce", "hash": "7801400036234243071613401389728903350274553758616061230605976069777282192223726555699854830380624758459281019477962163480715624947010675383944459478865061", "id": "MD_7801400036234243071613401"}

MD_7801400036234243071613401

2025-07-10T13:10:13

9738973343034505836440572875772152590646511769943739706877363494162013653373637665986155118261135962094157634031510965944329376081277161377919822867923179

PO_9738973343034505836440572

null

[ "alex_mp_val_agm003057988" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8803990839692847169333682575669570319946362770204671928851499255144805594567895726135877629622820161139914453313845888088146388138281511400094218953379525

CO_8803990839692847169333682

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ga2Pd8Si

A8B2C

[ 31, 31, 14, 46, 46, 46, 46, 46, 46, 46, 46 ]

[ "Ga", "Pd", "Si" ]

[ 0.18181818181818182, 0.7272727272727273, 0.09090909090909091 ]

3

11

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[ [ 0.8283890063692666, -1.4643302782551055, -4.889731568055647 ], [ -0.44042265932591723, -3.8618711858329724, -1.6641968877537905 ], [ -1.9835154612590524, 0, -7.494983168528566 ], [ -1.3717262612261159, -3.012481705313313, -5.183254478175239 ], [ 1.762017206425208, -5.1601142042613315, -1.3618903266674427 ], [ 1.1167673923782029, -3.7017793114222624, -3.800054581524654 ], [ 0.17726937823242367, -1.2467882372062589, -7.35007555370647 ], [ -0.7288010453348535, -1.6244221526658165, -2.7538738742847837 ], [ -1.3740508593818592, -0.16608725982674719, -5.192038129141994 ], [ 1.7596926082694648, -2.3137197587747655, -1.370673977634198 ], [ 0.21069696881092476, -4.07941322688182, 0.7961470978970325 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "40136", "alex_mp_id": "alex<agm003527245>", "alex_mp_split": "val", "chemical_system": "Ga-Pd-Si", "dft_bulk_modulus": NaN, "dft_mag_density": -8.851940267094259e-09, "hhi_score": 6972.197628501171, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 153.65579223632812, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11169180056847778093442201050352860553300632358233398139335776871194257167844612369955221192372944353152292974318793940263595125117543458119540886770442773", "id": "MD_1116918005684777809344220"}

MD_1116918005684777809344220

2025-07-10T13:10:13

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PO_3488795468511502478356259

null

[ "alex_mp_val_agm003527245" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7540067061509615967872098475014792599555191004061745173678958615697293249707769760615041073171921063751983227234154997281978924870406289131766487868264650

CO_7540067061509615967872098

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

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null

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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

AgNbSc2

A2BC

[ 21, 21, 41, 47 ]

[ "Ag", "Nb", "Sc" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 3.13904741, 0, 1.9221121815141446e-16 ], [ -1.9221121815141446e-16, 3.13904741, 1.9221121815141446e-16 ], [ 0, 0, 8.30582409 ] ]

[ [ 0, 0, 6.259444619345262 ], [ 0, 0, 2.0463794706547374 ], [ 1.569523705, 1.569523705, 4.152912045 ], [ 1.569523705, 1.569523705, 1.9221121815141446e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "47437", "alex_mp_id": "alex<agm001133478>", "alex_mp_split": "val", "chemical_system": "Ag-Nb-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000204686021363, "hhi_score": 4723.973371661374, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 93.18549346923828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "4015852961956380171697850534947727327204026419581619457958910318283757759106245587554546503611906034853606628270701958608093819945465828248659944019489527", "id": "MD_4015852961956380171697850"}

MD_4015852961956380171697850

2025-07-10T13:10:13

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PO_9139778905140439052095785

null

[ "alex_mp_val_agm001133478" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9702071411603541467780691524505084247147216826916973917721157722267267339973344791960829477470511308367663978706895012589985409948335235142303427735347680

CO_9702071411603541467780691

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

O6Rb2Sb2Zr

A6B2C2D

[ 37, 37, 40, 51, 51, 8, 8, 8, 8, 8, 8 ]

[ "O", "Rb", "Sb", "Zr" ]

[ 0.5454545454545454, 0.18181818181818182, 0.18181818181818182, 0.09090909090909091 ]

4

11

[ [ 6.03222418, 0, 3.693672016888134e-16 ], [ -3.0161120931798866, 5.207284622620374, -0.4529399651059312 ], [ 0, 0, 7.68826734 ] ]

[ [ 3.0161120879539474, 3.350552826254977, 2.1783941520749894 ], [ -1.1338341058315357e-9, 1.856731796365398, 5.05693322281908 ], [ 3.01611209, 0, 3.84413367 ], [ 3.01611205760386, 3.6599982665236572, 5.6936634769062335 ], [ 2.9216253367102636e-8, 1.547286356096717, 1.5416638979878357 ], [ 3.0161120888570463, 1.871665976225996, 4.866638693295452 ], [ 4.549914964256779, 0.7723756468619434, 2.577424201806015 ], [ 1.5338028720202113, 4.434908975758431, 4.657903173088055 ], [ -1.5338028774366654, 4.434908975758431, 4.657903173088055 ], [ 1.4823092147999015, 0.7723756468619434, 2.5774242018060147 ], [ -2.0369327654992107e-9, 3.3356186463943787, 2.3686886815986172 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "60001", "alex_mp_id": "alex<agm004577153>", "alex_mp_split": "val", "chemical_system": "O-Rb-Sb-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": -2.310930981763985e-05, "hhi_score": 3554.6742765209174, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.33967971801758, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "13285962460287270097302802378474489465249778709700436868493763128239866076335886311848272902437123221127062404151303759407271388868514101627019058423023554", "id": "MD_1328596246028727009730280"}

MD_1328596246028727009730280

2025-07-10T13:10:13

6400864591709835812169443528311104779786950522628915582944401858420003609463312772458877145842751174578958120119862882075753294973536163957259080454408055

PO_6400864591709835812169443

null

[ "alex_mp_val_agm004577153" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4904476228707602154791416707095072033329731241572162312268787893862384526733525979778444761811176544906602939854449573223262004807798168547288041619856014

CO_4904476228707602154791416

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

H2MgO10P2Sb2

A10B2C2D2E

[ 12, 51, 51, 15, 15, 1, 1, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "H", "Mg", "O", "P", "Sb" ]

[ 0.11764705882352941, 0.058823529411764705, 0.5882352941176471, 0.11764705882352941, 0.11764705882352941 ]

5

17

[ [ 5.0938974829251995, 0, 1.078718666971361 ], [ 0.33414817288222354, 5.492279816493396, 1.7141559761741525 ], [ 0, 0, 8.3200717 ] ]

[ [ 0.5754496136333285, 2.2684777605990196, 2.0150360407641283 ], [ 2.8741420525020884, 5.316426024108177, 6.483105471483934 ], [ 5.07534616648268, 0.08387897612225778, 9.16734656166744 ], [ 2.7899584365374763, 2.0168884502982554, 7.859248449910656 ], [ 2.4899779934856623, 3.3488355085235915, 3.5850347035684367 ], [ 0.18010893058270278, 0.727494642403541, 5.137388348820484 ], [ 0.7227684860374315, 5.236341609188337, 3.9885674062529506 ], [ 4.920431844814124, 0.4202711738560105, 2.8779676054530077 ], [ 3.129751738129804, 1.1358726687765222, 6.6627519752976445 ], [ 1.8169871159087911, 1.9334360595493445, 3.679939645547849 ], [ 3.680063678994942, 1.6433351028665213, 9.095571903292136 ], [ 1.2933468016030274, 1.7508410978401594, 8.365412352158845 ], [ 4.023886616879881, 3.3038706530483455, 3.5368069766168184 ], [ 1.8610613231926945, 3.8994104168751282, 2.2519567744514655 ], [ 2.9316354204235666, 3.5203765431057077, 7.6069321211951 ], [ 1.9906305559581856, 4.276309166865887, 4.741164122964915 ], [ 1.006660044937023, 5.442700072902342, 7.188111989257979 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

3.7735

unknown

null

{"alex_mp_file_key": "5476", "alex_mp_id": "mp-2228948", "alex_mp_split": "val", "chemical_system": "H-Mg-O-P-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": NaN, "hhi_score": 2523.753282084261, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.36304473876953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P1", "hash": "189958439776883222342687394346857069511216195746643943642859386892594999928288087855424807227072877864206601724676709838746194066745093739290707739038618", "id": "MD_1899584397768832223426873"}

MD_1899584397768832223426873

2025-07-10T13:10:13

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PO_3932584001379962677812830

null

[ "alex_mp_val_mp-2228948" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2989127120124973613342138357380566315192539797853418957221034515853407809801753960957121678532710042651240481162086940602521488699577405672053273263678429

CO_2989127120124973613342138

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

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4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

IrScZn2

A2BC

[ 21, 30, 30, 77 ]

[ "Ir", "Sc", "Zn" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 0.7086859906246114, -3.548665544344697, 1.6014208549213937 ], [ 3.618737760452784, 0, -1.6014208549213937 ], [ -0.7086859906246114, 3.548665544344697, 3.2879284050786066 ] ]

[ [ 2.1637118755386977, -1.7743327721723485, 1.1419665400754863e-17 ], [ 1.0818559377693489, -0.8871663860861743, 2.44467463 ], [ 2.5368818226834353, 0.8871663860861743, 0.8432537750786064 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "40948", "alex_mp_id": "alex<agm003181404>", "alex_mp_split": "val", "chemical_system": "Ir-Sc-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 3.047102951893428e-05, "hhi_score": 5978.491403613794, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 135.84010314941406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "4561913667073222102340420946883303329829951267804915712935667570229971799940472072419747476357224473930323765102440890963656601820738017547236153894814185", "id": "MD_4561913667073222102340420"}

MD_4561913667073222102340420

2025-07-10T13:10:13

2365500847232634795833127268822261272840282835409222450031496951553479615733408492063726693912488854897588057869615087359410291285158161411980575425193414

PO_2365500847232634795833127

null

[ "alex_mp_val_agm003181404" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3745958108547990344295067980994797603259500025078804609496144020283834419553406292473271824394849026665066742226722110173354281880493681209095805995326660

CO_3745958108547990344295067

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

CaGa2Te4

A4B2C

[ 20, 31, 31, 52, 52, 52, 52 ]

[ "Ca", "Ga", "Te" ]

[ 0.14285714285714285, 0.2857142857142857, 0.5714285714285714 ]

3

7

[ [ -2.613174082034597, -5.1867693955468, -3.2851954252122897 ], [ 0, 0, 6.67261302 ], [ -3.8409033132484955, 5.1867693955468, -1.6937087973938552 ] ]

[ [ -5.147490354265794, 2.5933846977734, 0 ], [ -4.533625738658845, -2.5933846977734, -0.7957433139092165 ], [ -3.227038697641546, 0, -2.489452111303072 ], [ -2.0234650509802026, -2.232210546243937, -1.6425977126061448 ], [ -3.0450736130384106, 0.3611741515294624, 1.5402537762145143 ], [ -2.1024167412273833, 2.232210546243936, 5.132359243785485 ], [ -5.737199385320189, -0.3611741515294626, -1.6425977126061448 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3472005497790865117556293740534915058712702366657858900645785709320344699843737808911802994631909438119923476357211914889105576208421671635228687560982649

1

VASP

PBE

null

{"alex_mp_file_key": "9724", "alex_mp_id": "alex<agm002141368>", "alex_mp_split": "val", "chemical_system": "Ca-Ga-Te", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4096.138705132739, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.8935546875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I422", "hash": "1444783780666421027502910100536852985614620344942300661464231196460354270459264271058599623295704218015891236147037827419604152284363711588495618758364626", "id": "MD_1444783780666421027502910"}

MD_1444783780666421027502910

2025-07-10T13:10:13

1145172571897728105442325880099592649360148424598924678680388111955235304723918001658990662252568700104912773742836838277174787204259550056452761484932434

PO_1145172571897728105442325

null

[ "alex_mp_val_agm002141368" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

628886695451050350330950525937279649995188735848440457502534484059577947949983126841546072407217646485456400538024109265433190649254213494182357877780222

CO_6288866954510503503309505

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Au2Cd2O4

AuCdO2

A2BC

[ 48, 48, 79, 79, 8, 8, 8, 8 ]

[ "Au", "Cd", "O" ]

[ 0.25, 0.25, 0.5 ]

3

8

[ [ 3.217399, 0, 1.9700886934649473e-16 ], [ -3.4140907540596575e-16, 5.575633327807953, -2.9788884483815785 ], [ 0, 0, 6.70744543 ] ]

[ [ 1.6086994999999997, 2.7878166639039765, 1.8642784908092107 ], [ 1.6086995, 0, 3.353722715 ], [ 0, 0, 0 ], [ -1.7070453770298287e-16, 2.7878166639039765, -1.4894442241907893 ], [ -6.045501202751139e-17, 0.9873052715215933, 1.847955127037332 ], [ -2.8095406337845437e-16, 4.58832805628636, 1.8806018545810894 ], [ 1.6086994999999997, 2.18030123213935, 4.080904819041679 ], [ 1.6086994999999997, 3.3953320956686035, -0.35234783742325776 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9320833097207873326708516273097975810762969034859184374193201028856297108342572042033122224218099984745669045350163592810829930025970750241856598633071333

1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "8713", "alex_mp_id": "mp-997037", "alex_mp_split": "val", "chemical_system": "Au-Cd-O", "dft_bulk_modulus": NaN, "dft_mag_density": -1.2549333811188218e-07, "hhi_score": 1051.9189422862482, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 115.64301300048828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "7906441022686053348422939977548647150156427920594856745348000712818265529318814110179526818790352845634193768460696818709923703860483785259509972323872107", "id": "MD_7906441022686053348422939"}

MD_7906441022686053348422939

2025-07-10T13:10:13

7145645575785081150116836196337220338336852392691929016304566652455133870313860214857490703017139647726832170216238525222677560067162712167386488632566069

PO_7145645575785081150116836

null

[ "alex_mp_val_mp-997037" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1549851072119358045822520044152431624858802161774216547536560658840783080409831227047570473968372333183374500045490461581411342309731539050869162224221591

CO_1549851072119358045822520

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

HCeLa3

CeHLa3

A3BC

[ 57, 57, 57, 58, 1 ]

[ "Ce", "H", "La" ]

[ 0.2, 0.2, 0.6 ]

3

5

[ [ 5.13804943, 0, 3.146147894155191e-16 ], [ -3.146147894155191e-16, 5.13804943, 3.146147894155191e-16 ], [ 0, 0, 5.13804943 ] ]

[ [ -1.5730739470775956e-16, 2.569024715, 1.5730739470775956e-16 ], [ 0, 0, 2.569024715 ], [ 2.569024715, 0, 1.5730739470775956e-16 ], [ 2.569024715, 2.569024715, 2.5690247150000003 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8087757448176917808877969195644201094852621824181379456227470611400007595017133652683908543412973573295832698893306158158469002303710865938476297851393767

1

VASP

PBE

null

{"alex_mp_file_key": "44003", "alex_mp_id": "alex<agm001105861>", "alex_mp_split": "val", "chemical_system": "Ce-H-La", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0036348421828657, "hhi_score": 3100.0000000000005, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.37833786010742, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pm-3m", "hash": "547369898829595986920628839510142439128487354236864167590712363792436224333337856572788980962838878997141303555694812738102880205966155113632104711536047", "id": "MD_5473698988295959869206288"}

MD_5473698988295959869206288

2025-07-10T13:10:13

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PO_6348958984451878022312343

null

[ "alex_mp_val_agm001105861" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7810698641027030418305833231066771123756695364696485031577125694017843021731541783642998756034383414076819936386050411762850142266741695913021786609747790

CO_7810698641027030418305833

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ag4S8

AgS2

A2B

[ 47, 47, 47, 47, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Ag", "S" ]

[ 0.3333333333333333, 0.6666666666666666 ]

2

12

[ [ 4.25984117, 0, 2.608400426858308e-16 ], [ -4.526247145079929e-16, 7.391922549801753, -3.5488508477976772 ], [ 0, 0, 8.28231983 ] ]

[ [ -2.2631235725399643e-16, 3.6959612749008763, 2.3667344911011616 ], [ 0, 0, 0 ], [ 2.092698433643833, 5.543941912351315, -0.5910581783482578 ], [ 2.167142736356166, 1.8479806374504382, 5.3245271605505815 ], [ 1.4811681592116732, 1.7909119646777232, 2.8827827494171925 ], [ 1.481168159211673, 1.9050493102231532, -0.5160482583160304 ], [ 3.868928623541491, 7.27324959449899, 2.2916498233966838 ], [ 3.868928623541491, 3.8146342302036387, 4.808553649906802 ], [ 0.39091254645850804, 0.11867295530276277, 2.4418191588056395 ], [ 0.3909125464585078, 3.5772883195981136, -0.07508466770447804 ], [ 2.7786730107883257, 5.4868732395786, 5.2495172405183546 ], [ 2.7786730107883257, 5.60101058512403, 1.8506862327851312 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

13130391906113509007448945743317556447852057988708914960025678285750091083222326691550828314736399653896318427215504624327675752403991847090597798090945645

1

VASP

PBE

null

{"alex_mp_file_key": "1741", "alex_mp_id": "alex<agm002236538>", "alex_mp_split": "val", "chemical_system": "Ag-S", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0004753526194584, "hhi_score": 1250.8589043373709, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 22.248018264770508, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/c", "hash": "1860005846248025983479772274949909199421157193537998918793593350199947826155729731410708417557218188377631552442517433005035327165160415210871004205882081", "id": "MD_1860005846248025983479772"}

MD_1860005846248025983479772

2025-07-10T13:10:13

1085672431662256129558336147953076599491697402486912791076888541585178939994151672246641442376630794561603645327889868285668320305747089777432896100234130

PO_1085672431662256129558336

null

[ "alex_mp_val_agm002236538" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4374494245740468847929673680007927584780040397580556029054971828903056305830700142483654318572932701157488836960297027895993607648586824588820343305424624

CO_4374494245740468847929673

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

HoSe2Y

A2BC

[ 39, 67, 34, 34 ]

[ "Ho", "Se", "Y" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ -1.7706091180384054, -3.4503376745803007, -1.1430593103482876 ], [ -3.878129280659547, 0, -1.1430593103482876 ], [ 0, 0, -7.15031634 ] ]

[ [ 0, 0, 0 ], [ -2.8243691993489763, -1.7251688372901504, -4.7182174803482875 ], [ -1.4074049761658138, -0.859664949925106, -2.3753249412713737 ], [ -4.241333422532139, -2.590672724655195, -7.061110019425201 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "16200", "alex_mp_id": "alex<agm001935595>", "alex_mp_split": "val", "chemical_system": "Ho-Se-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -9.914781263402174e-05, "hhi_score": 2531.807117790123, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.77371597290039, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11471379159024098743137056288198382023251844895483792123327686439420429562680312479137184634974491294650447792829301816607136458908603414989987940730135796", "id": "MD_1147137915902409874313705"}

MD_1147137915902409874313705

2025-07-10T13:10:13

880560425948288190437945463889129962688072010858004715382893767954752950407278319357855439928451441492390382381201828338499251277935963754159835669000604

PO_8805604259482881904379454

null

[ "alex_mp_val_agm001935595" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6702273124907657313094337957006747723966437555375139230700203711259715831306503174156478973243701480150122280404924319867610617211374144983930854399869779

CO_6702273124907657313094337

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

CdErTmZn

ABCD

[ 68, 69, 30, 48 ]

[ "Cd", "Er", "Tm", "Zn" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 3.6183619, 0, 2.2156076594958676e-16 ], [ -2.2156076594958676e-16, 3.6183619, 2.2156076594958676e-16 ], [ 0, 0, 7.25332264 ] ]

[ [ 1.80918095, 1.80918095, 0.8907354377515795 ], [ 1.80918095, 1.80918095, 4.2869009610305655 ], [ 0, 0, 2.604820552332667 ], [ 0, 0, 6.20165896589959 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11513861256418940518881087913728778169181695921373281693208950563758943176880740948145669187140319431868622521898943409231158900047349270716979158332926800

1

VASP

PBE

null

{"alex_mp_file_key": "25933", "alex_mp_id": "alex<agm005183377>", "alex_mp_split": "val", "chemical_system": "Cd-Er-Tm-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.001299873967474, "hhi_score": 2553.651006362268, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.76398849487305, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4mm", "hash": "3760104181623962377932301517848388907838520546123631524240676759735890377781206658993080751329398249156486808359146149601377422211714116150653716467506673", "id": "MD_3760104181623962377932301"}

MD_3760104181623962377932301

2025-07-10T13:10:13

3615235051046029972042435848608489087736986194027884081300145272216782395570941323974920893117478204926117087931607661175890832851832779677604084723955367

PO_3615235051046029972042435

null

[ "alex_mp_val_agm005183377" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7689910598099665610044349209700818289530493653413333293061188970900673222088213576012050945017445502178670302761541045628961452569800803110908416459390818

CO_7689910598099665610044349

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

LaPt2Tb

A2BC

[ 57, 65, 78, 78 ]

[ "La", "Pt", "Tb" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ -1.815546918033219, -3.5638231871401773, -1.2140888246714037 ], [ -3.9996307730561695, 0, -1.2140888246714037 ], [ 0, 0, -7.1951317 ] ]

[ [ 0, 0, 0 ], [ -2.9075888455446943, -1.7819115935700887, -4.811654674671404 ], [ -4.386049740136443, -2.687984201720953, -7.136222076457955 ], [ -1.429127950952946, -0.875838985419224, -2.487087272884853 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7475659272534914953287546346470922212315473684854304049517485873164986619911683636562211385144970659488377452288683734652591334211951617422132505156941254

1

VASP

PBE

null

{"alex_mp_file_key": "30990", "alex_mp_id": "alex<agm001931918>", "alex_mp_split": "val", "chemical_system": "La-Pt-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 7.086733426429774e-05, "hhi_score": 6502.633742889268, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 113.66590881347656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "9850398536174542571356062875124724259429540147492969258732899426824544060636891491465845626328305100592975917173347082590290581641739368112681949461342191", "id": "MD_9850398536174542571356062"}

MD_9850398536174542571356062

2025-07-10T13:10:13

1126229590162990487892325271813655259917817366476054361373993394235605266064622819532817227363557785739171188257155851496940981747932772143658634888671065

PO_1126229590162990487892325

null

[ "alex_mp_val_agm001931918" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12830915851014381730378224798558146409762214861536580202736973949044401939100023998884846008605476440287661244043237558588654800950607015446823146942160467

CO_1283091585101438173037822

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ba8Ga2

Ba4Ga

A4B

[ 56, 56, 56, 56, 56, 56, 56, 56, 31, 31 ]

[ "Ba", "Ga" ]

[ 0.8, 0.2 ]

2

10

[ [ 8.12660612, 0, 4.976111086394645e-16 ], [ -4.48350976393694e-16, 7.3221271097242635, -3.8361663152538825 ], [ 0, 0, 8.90598997 ] ]

[ [ 1.634569789360927, 4.147534403956462, 4.617263790706043 ], [ 1.634569789360927, 3.1745927057678007, 0.4525598640400753 ], [ 2.4287332706390727, 0.48647084909433114, 6.535346948332984 ], [ 6.492036330639072, 1.4350930539645683, 6.038350311468794 ], [ 5.697872849360928, 2.225970500897563, 0.9495565009042658 ], [ 6.492036330639072, 5.8870340557596945, -0.968526656722675 ], [ 5.697872849360928, 5.096156608826701, 4.120267153841852 ], [ 2.4287332706390723, 6.835656260629933, -1.465523293586866 ], [ 0, 0, 0 ], [ 4.06330306, 3.6610635548621318, -1.918083157626941 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4322542786459851278306759308884019272608929594282213525187373530383817849702364169192468672290045578632567501556005372512673105627851425809877058146612143

1

VASP

PBE

null

{"alex_mp_file_key": "12964", "alex_mp_id": "alex<agm003298204>", "alex_mp_split": "val", "chemical_system": "Ba-Ga", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0031210417768675, "hhi_score": 2254.9470058850043, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.758817672729492, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Ccce", "hash": "7223249550821134225636296486871476801646611687922464684836179883890243215181664608640301738796263090326922503069052980943361524768700608012257768261609319", "id": "MD_7223249550821134225636296"}

MD_7223249550821134225636296

2025-07-10T13:10:13

6999265567772546218775462558924181757962060778411500966151179500444385242463474087077499137390830676351795667388887504300516500582025021566344987143402978

PO_6999265567772546218775462

null

[ "alex_mp_val_agm003298204" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12656020623235597617814236857429363571615680889109833941316283503173769077653739306286524375948357852160793286225268735290249596395785221161151070101002089

CO_1265602062323559761781423

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

CuFeSb2

A2BC

[ 26, 29, 51, 51 ]

[ "Cu", "Fe", "Sb" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ -2.0168938750000005, -3.4933626649744727, -4.939965256477304e-16 ], [ -2.0168938749999996, 3.4933626649744727, 2.469982628238652e-16 ], [ 0, 0, -5.22477613 ] ]

[ [ 0, 0, -2.612388065 ], [ 0, 0, 0 ], [ -2.0168938750000005, 1.1644542216581573, -3.768227251869674 ], [ -2.0168938750000005, -1.1644542216581577, -1.4565488781303269 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12174590514701575625111296399377820100673494114820356863455086520871648605392989326850336646137806241646946763799538046991505491019542736342977280993549860

1

VASP

PBE

null

{"alex_mp_file_key": "32289", "alex_mp_id": "alex<agm002150235>", "alex_mp_split": "val", "chemical_system": "Cu-Fe-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 1.8050971366645097e-05, "hhi_score": 2759.5471065908723, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 90.64026641845705, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "11412838355204727384629474083747484911400265256837481353524534646662935080203753116120691762536913059298403516481785632605151893239237817981996176885168305", "id": "MD_1141283835520472738462947"}

MD_1141283835520472738462947

2025-07-10T13:10:13

13387884280114563657170699463862113080697028205923746286151414451802351945384770083804785718231707676496555959768670320758545818790782223660900524140506160

PO_1338788428011456365717069

null

[ "alex_mp_val_agm002150235" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12243369730407403358941237011455790862778230820249181466776392141691600146766785724167459086097325154548055224428708741880926260859087045683287815747359974

CO_1224336973040740335894123

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

CeDy2ErSe6

A6B2CD

[ 58, 66, 66, 68, 34, 34, 34, 34, 34, 34 ]

[ "Ce", "Dy", "Er", "Se" ]

[ 0.1, 0.2, 0.1, 0.6 ]

4

10

[ [ -2.2989294388965016, -5.986618047851885, -3.411639371150405 ], [ -6.412852112429453, 0, -3.411639371150405 ], [ 0, 0, -7.73293272 ] ]

[ [ -1.6231777447580042, -1.115425716816875, -4.681848484848067 ], [ -4.218150191440011, -2.898655563830244, -7.537016525909868 ], [ -8.6040069692229, -5.912556817721563, -7.025862421834692 ], [ -5.9347698952928285, -4.078293326765116, -12.043222335770052 ], [ -4.292335592967508, -4.636372745796623, -9.794189563429345 ], [ -5.154470757850343, -0.4895647905225208, -8.736841598223952 ], [ -1.4249119419879561, -2.3449597261319153, -7.431016704942207 ], [ -4.499316853150474, -1.6639394780668038, -4.926852701510312 ], [ -3.7851519857371465, -5.215323790257801, -5.845243912800875 ], [ -6.970530157896345, -3.6037650050610237, -6.950706978618265 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10282592540809442240954306662080366261939789993952596614803906580985032597652465456179820660591386397538291903695459677397989720410186058675753860528910259

1

VASP

PBE

null

{"alex_mp_file_key": "30783", "alex_mp_id": "alex<agm004959233>", "alex_mp_split": "val", "chemical_system": "Ce-Dy-Er-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0033713479095814, "hhi_score": 2586.0374185791065, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.10015106201172, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3", "hash": "10196679884963473104868354198551020625637724936139848683214711865586049126910467083393272714571352313521503623321477729039255844241269281000096906957381180", "id": "MD_1019667988496347310486835"}

MD_1019667988496347310486835

2025-07-10T13:10:13

2141102890064896243078944212921509707634302286467566252851526650704282590463311824648148747058840485605906302371019646896624701080761141784022175485501931

PO_2141102890064896243078944

null

[ "alex_mp_val_agm004959233" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3867154946843696030683754730474947664034585300086547855596663339682690669313531369679829777911493155604443584964626323260093989655229865034333563039012757

CO_3867154946843696030683754

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Co6Ho12Tl

A12B6C

[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 81, 27, 27, 27, 27, 27, 27 ]

[ "Co", "Ho", "Tl" ]

[ 0.3157894736842105, 0.631578947368421, 0.05263157894736842 ]

3

19

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[ [ -4.710531617065818, -1.3131042897809915, -4.93906659398651 ], [ 1.6053074845293756, 1.3131042897809901, -5.563835177416656 ], [ -1.6053074845293747, -1.3131042897809913, -2.743341552583343 ], [ 4.710531617065816, 1.3131042897809897, -3.3681101360134895 ], [ 1.2180841366734843, 4.735992190833136, -4.939066592700657 ], [ 0.3345279301110216, -2.0467892073140055, -5.563835177972374 ], [ -0.33452793011102117, 2.046789207314004, -2.7433415520276268 ], [ -1.2180841366734834, -4.735992190833137, -3.3681101372993445 ], [ 3.492447480392332, -3.422887901052147, -4.939066593629994 ], [ -1.9398354146403962, 0.7336849175330142, -5.563835177773172 ], [ 1.9398354146403962, -0.7336849175330151, -2.7433415522268274 ], [ -3.492447480392332, 3.4228879010521456, -3.3681101363700066 ], [ 0, 0, 0 ], [ -3.4708644185747954, 0.7710678780698323, -3.3986331961873475 ], [ 3.4708644185747954, -0.7710678780698327, -4.908543533812653 ], [ 2.403196580241096, 2.6203228210037373, -3.3986331954759117 ], [ -2.403196580241095, -2.6203228210037386, -4.908543534524088 ], [ 1.0676678383337013, -3.3913906990735714, -3.3986331963966974 ], [ -1.0676678383337004, 3.3913906990735705, -4.908543533603303 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "56938", "alex_mp_id": "alex<agm003694406>", "alex_mp_split": "val", "chemical_system": "Co-Ho-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 3.838958361940792e-05, "hhi_score": 3318.1441211405736, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.88262176513672, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Im-3", "hash": "10913010295717879052308509685304356921966842243273265259964787430181707531144760591275650551551331461309384738248112381424871346852458434797227476597081756", "id": "MD_1091301029571787905230850"}

MD_1091301029571787905230850

2025-07-10T13:10:13

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PO_7855821460661873493791466

null

[ "alex_mp_val_agm003694406" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4843091579084299997522697553345991516354234791728010845793802027165787369180931209726063139841884464827200055724927510786564856502144688094352653136927244

CO_4843091579084299997522697

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

K2O6Pb2Y2

KO3PbY

A3BCD

[ 19, 19, 39, 39, 82, 82, 8, 8, 8, 8, 8, 8 ]

[ "K", "O", "Pb", "Y" ]

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

4

12

[ [ 3.52141011, 0, 2.1562418098483146e-16 ], [ -4.175717657152481e-16, 6.819464453032136, -0.31803795262286 ], [ 0, 0, 9.76733098 ] ]

[ [ 0.8803525274999998, 4.167045619893435, 6.399460427285715 ], [ 2.6410575825000002, 2.652418833138701, 3.049832600091426 ], [ 0.8803525274999997, 6.211037358298816, 3.232119932743729 ], [ 2.6410575825000002, 0.6084270947333202, 6.217173094633412 ], [ 0.8803525274999999, 1.6180815404341025, 9.001077683341776 ], [ 2.6410575825, 5.201382912598033, 0.44821534403536395 ], [ 2.6410575825000002, 0.06957981415002125, 2.2126281819006994 ], [ 0.8803525274999996, 6.749884638882115, 7.236664845476441 ], [ 0.8803525274999998, 4.394260491828943, 1.7282552926017125 ], [ 2.6410575825000002, 2.4252039612031937, 7.721037734775428 ], [ 2.6410575825, 5.555634860043296, 4.58531662125965 ], [ 0.8803525274999999, 1.2638295929888408, 4.863976406117491 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12809023366860930126730361257758884236511788466418950951627609963586627667631473695056016303213798863186502368203522819873621666362289043028264702391842984

1

VASP

PBE

null

{"alex_mp_file_key": "54482", "alex_mp_id": "alex<agm005023342>", "alex_mp_split": "val", "chemical_system": "K-O-Pb-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -2.9293898160083656e-05, "hhi_score": 2373.73823516479, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.29343795776367, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "6337675993151212159659960663443706848185278200406459253362464778431052883817672160275871949345538898967421520350365819781560224202586373205727959549256183", "id": "MD_6337675993151212159659960"}

MD_6337675993151212159659960

2025-07-10T13:10:13

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PO_4276421980502362464132681

null

[ "alex_mp_val_agm005023342" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7150143111716194762990590124609267806134141019456296842240191018106327995359181482873602676610458223102298392702507925700872045351510457439364531105018104

CO_7150143111716194762990590

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

CePr3S6Sm2

A6B3C2D

[ 58, 59, 59, 59, 62, 62, 16, 16, 16, 16, 16, 16 ]

[ "Ce", "Pr", "S", "Sm" ]

[ 0.08333333333333333, 0.25, 0.5, 0.16666666666666666 ]

4

12

[ [ 6.614706040853854, 0, 2.35649858268883 ], [ 3.30735302007536, 6.086412788408117, 1.1782492915891913 ], [ 0, 0, 7.03878174 ] ]

[ [ 0, 0, 0 ], [ 3.3073529871203284, 4.034936901713145, 4.697640149724195 ], [ 6.614706073808885, 2.0514758866949716, 5.875889464553827 ], [ 3.307353020426927, 0, 4.697640161344415 ], [ 3.3073530203093804, 2.0349906550651844, 1.178249291426256 ], [ 6.614706040619834, 4.051422133342932, 2.3564985828517653 ], [ 8.287908898477125, 4.060599956914828, 4.650551946390253 ], [ 4.944319063357622, 0, 7.09344227198279 ], [ 1.6341501624520882, 2.025812831493288, 5.922977667887768 ], [ 4.980555812020672, 2.025812831493288, 3.4723026313990197 ], [ 1.6703869774962308, 0, 2.3018380507060408 ], [ 4.941503248908541, 4.060599956914828, 7.101226982879001 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1099855699487088384870912613937668992936689922183540375810383840216825819010001726442381988605195137178102167856351890243020475059732572893369857761211297

1

VASP

PBE

null

{"alex_mp_file_key": "36705", "alex_mp_id": "alex<agm004611559>", "alex_mp_split": "val", "chemical_system": "Ce-Pr-S-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 9.3695689282633e-05, "hhi_score": 2717.387753451528, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 76.2891845703125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "8600821448720903850605862090646601088181228726892662871673929743294812251591611996940591108026952172990189994525290711996867179744491937069439212192771887", "id": "MD_8600821448720903850605862"}

MD_8600821448720903850605862

2025-07-10T13:10:13

7487649847507185431276825655993832534602956908955435719666951425616227753640252916487787048443174074397815788582632075348040140488274936361828600161654912

PO_7487649847507185431276825

null

[ "alex_mp_val_agm004611559" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8254443583688769339763986042827165928184701249374094657046936881847264073772175536386072801556521863530441521714670224812133098658732760499275890978089651

CO_8254443583688769339763986

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

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647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Mn2Pd8V

A8B2C

[ 25, 25, 23, 46, 46, 46, 46, 46, 46, 46, 46 ]

[ "Mn", "Pd", "V" ]

[ 0.18181818181818182, 0.7272727272727273, 0.09090909090909091 ]

3

11

[ [ 3.838010496259717, 0, -1.09740186192694 ], [ 0.4857755615795778, -5.95998380343656, 1.6989325140155447 ], [ -3.838010496259717, 0, -6.1627532280730595 ] ]

[ [ -0.5402429646284531, -3.8657640985866415, -1.8894246160519157 ], [ 1.0260185262080312, -2.0942197048499187, -3.671797959932539 ], [ -1.9190052481298585, 0, -6.7114541590365295 ], [ 1.7662173496175853, -2.678179335109499, -1.0830553726965684 ], [ -1.1930555110369014, -0.5111581897012515, -4.172545916094349 ], [ -0.4439069619639499, -1.113764702086967, -1.5525029797562704 ], [ 0.1908106575163708, -4.3612288761355495, 0.6673337555434228 ], [ 0.929682523543528, -4.846219101349593, -4.008719596228183 ], [ 1.6788310726164806, -5.448825613735309, -1.3886766598901052 ], [ -1.2804417880380075, -3.2818044683270604, -4.478167203287886 ], [ 0.2949649040632068, -1.5987549273010113, -6.228556331527877 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "47140", "alex_mp_id": "alex<agm003519853>", "alex_mp_split": "val", "chemical_system": "Mn-Pd-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0447672652801059, "hhi_score": 7095.452549981866, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 162.9741973876953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10092693495334149316339888676706899802873803923410492661082957334354263894458414461175358168108967045171991815963617117195998613667254641102640948689203414", "id": "MD_1009269349533414931633988"}

MD_1009269349533414931633988

2025-07-10T13:10:13

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PO_7602361490813385206838303

null

[ "alex_mp_val_agm003519853" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10118912798615356693440957288446457383856933755137129512471427596781670060441970740439448712896700030442660873628934167997810186084173622952636350939949875

CO_1011891279861535669344095

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

AgBa4Br2Pt

A4B2CD

[ 56, 56, 56, 56, 47, 78, 35, 35 ]

[ "Ag", "Ba", "Br", "Pt" ]

[ 0.125, 0.5, 0.25, 0.125 ]

4

8

[ [ 4.63847574, 0, 2.840247233956825e-16 ], [ -4.712143602178233e-16, 7.695514503380094, -2.404131265779926 ], [ 0, 0, 8.89297532 ] ]

[ [ -3.649987511941105e-16, 5.9608819693684225, 0.6787684617479329 ], [ -1.0621560902371276e-16, 1.734632534011671, 5.81007559247214 ], [ 2.31923787, 1.8829391812833467, 1.8876453132219277 ], [ 2.3192378699999994, 5.812575322096747, 4.6011987409981465 ], [ -2.3560718010891163e-16, 3.847757251690047, 3.244422027110037 ], [ 2.31923787, 0, 4.44648766 ], [ 0, 0, 0 ], [ 2.3192378699999994, 3.847757251690047, -1.2020656328899628 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "42579", "alex_mp_id": "alex<agm004812851>", "alex_mp_split": "val", "chemical_system": "Ag-Ba-Br-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004013819084201, "hhi_score": 4241.180070671127, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.742799758911133, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "10474738221524624663582853833378159472440908720916254911999802394454945519767611609206116463233453944963856263672411647285236202611868948597402285434785980", "id": "MD_1047473822152462466358285"}

MD_1047473822152462466358285

2025-07-10T13:10:13

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PO_5852900915967726410270297

null

[ "alex_mp_val_agm004812851" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12704947284042911063614445239086790167440758460895860617889623238303626173385728887173418595367550534279427793188782878903333323692305314542590433963359859

CO_1270494728404291106361444

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

AuCl6Cs2Nd

A6B2CD

[ 55, 55, 60, 79, 17, 17, 17, 17, 17, 17 ]

[ "Au", "Cl", "Cs", "Nd" ]

[ 0.1, 0.6, 0.2, 0.1 ]

4

10

[ [ 7.099114428057075, 0, -3.3168254815690785 ], [ -2.8699325327279808, 6.49510707983045, -3.3196429164437466 ], [ 0, 0, 7.84416516 ] ]

[ [ -0.37809827823769665, 4.870673784449208, 0.6022290600718461 ], [ 4.6072801735667905, 1.6244332953812415, 0.605467701915329 ], [ 0, 0, 0 ], [ 2.1145909476645475, 3.247553539915225, -3.3182341990064126 ], [ 0.9629872973673909, 1.4789398440927122, 2.0611145597139036 ], [ 4.823699302271743, 1.4780731370039797, -3.3142954867437475 ], [ 3.089866722022142, 4.732629831274819, -4.839506653779025 ], [ 1.1393151446076273, 1.7624773135067013, -1.7969617774302291 ], [ -0.5945174069426475, 5.01703394282647, -3.3221729112690777 ], [ 3.2661945979617037, 5.016167235737738, -0.8534177977267289 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11905036721023424019238094443164510665826916621063405291462489038618713494578577550047606029708339119277810451382513108162590669310150708099652902442576407

1

VASP

PBE

null

{"alex_mp_file_key": "23216", "alex_mp_id": "alex<agm004932504>", "alex_mp_split": "val", "chemical_system": "Au-Cl-Cs-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 1.7997703046324856e-05, "hhi_score": 3120.5834510192226, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 8.988167762756348, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "7765881288632040142599402471516371253824075113493357950500005241722796999688207623591277080711807346902118895045390735477470581462683782145039380768871884", "id": "MD_7765881288632040142599402"}

MD_7765881288632040142599402

2025-07-10T13:10:13

6099661588316383760968942214706921685618152361066647837350243334003829906406206099995544676812811440694133404787556365038618763543747715359653341635628123

PO_6099661588316383760968942

null

[ "alex_mp_val_agm004932504" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10558993448445524889030477298881470840084950860098047486860472370041580625617076996032334299246144421741790320043396717230749255922160602315176368419746770

CO_1055899344844552488903047

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

AuHgLi2

A2BC

[ 3, 3, 80, 79 ]

[ "Au", "Hg", "Li" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 3.306856801917946, 0, -1.2210040088843028 ], [ 0.510353699408352, -4.1078705993802, 1.3821957913263578 ], [ -3.306856801917946, 0, -3.8674939011156972 ] ]

[ [ -0.0031422805823528017, -0.11202311007851402, -0.008510217569267649 ], [ -0.4255702636524904, -2.927774021516878, -1.152576053897163 ], [ 0.9429791622429822, -0.9107808432057106, -2.534618503351308 ], [ 1.9046967158577297, -2.211223816398598, 0.07001042003721217 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "13821", "alex_mp_id": "alex<agm003280860>", "alex_mp_split": "val", "chemical_system": "Au-Hg-Li", "dft_bulk_modulus": NaN, "dft_mag_density": -5.907162376338156e-05, "hhi_score": 2131.788400712622, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 41.10371398925781, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cm", "hash": "7826207021221565225384209576287078661362674336968774827786549550259035896246688506645505131118857240086654595819742992852463577119956615302390367949366721", "id": "MD_7826207021221565225384209"}

MD_7826207021221565225384209

2025-07-10T13:10:13

970913376146672717763790435931961102418063303390074859810828781045931984843484141192944918128315900387248748122011219887254917016615665711655359708809940

PO_9709133761466727177637904

null

[ "alex_mp_val_agm003280860" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10006121011920165774743052978127813156933292393707771021269406357517402428865052527350620889320972352431398877482309325089241249250237874762758040958040367

CO_1000612101192016577474305

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

AgCd2Cu

A2BC

[ 48, 48, 29, 47 ]

[ "Ag", "Cd", "Cu" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ -3.0116633584468695, 0, 0.8693407373055824 ], [ -0.5775113007450666, 4.275132312255873, -2.000676545923254 ], [ 0.5775113007450666, -4.275132312255873, -3.650657324076746 ] ]

[ [ -3.002554493690223, 0.01599801537701602, -4.750437283606969 ], [ -2.1653539578167527, -1.1583273916457693, -1.8501173980907506 ], [ -1.8045196193106943, 2.12012194899233, -0.6000764069061406 ], [ -0.8454860000135583, 1.1597735406530363, -2.9290231654203174 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7205180546892751648503759242157369772850342513237604468954223086668713896292090493449510898172262366309609827243910642618805153502314267091927083707795837

1

VASP

PBE

null

{"alex_mp_file_key": "19536", "alex_mp_id": "alex<agm003166817>", "alex_mp_split": "val", "chemical_system": "Ag-Cd-Cu", "dft_bulk_modulus": NaN, "dft_mag_density": 1.8263556430917965e-05, "hhi_score": 1359.2980146690284, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 56.67132568359375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imm2", "hash": "12017230674129950477165414997523483571314606469364590401550661032073804742413904678539582724677223986252076132430850451566308453241461586445749105867490368", "id": "MD_1201723067412995047716541"}

MD_1201723067412995047716541

2025-07-10T13:10:13

1813929007762149269000774782354899983920464067067913130587978478448788987667401909646634109773322376254193642132060771970477471592976972328208537360825817

PO_1813929007762149269000774

null

[ "alex_mp_val_agm003166817" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4680906128127594931896155042028501295254999077418491870515166799644430595633356068546829939507986376594790125460985445000509800353584157761302995461615438

CO_4680906128127594931896155

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

BaBi2Hg2Na

A2B2CD

[ 56, 11, 80, 80, 83, 83 ]

[ "Ba", "Bi", "Hg", "Na" ]

[ 0.16666666666666666, 0.3333333333333333, 0.3333333333333333, 0.16666666666666666 ]

4

6

[ [ -2.6314926550000006, -4.55787897820432, -6.44529811385104e-16 ], [ -2.6314926549999997, 4.55787897820432, 3.22264905692552e-16 ], [ 0, 0, -8.07870023 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -4.039350115 ], [ -2.6314926549999993, 1.519292992734773, -5.418453963443985 ], [ -2.6314926550000006, -1.5192929927347736, -2.6602462665560154 ], [ -2.6314926549999993, 1.519292992734773, -2.120672786526398 ], [ -2.6314926550000006, -1.5192929927347736, -5.958027443473603 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8758065191289808937167530939730278985688419215775012398792222054943957551805019555738445012611056503742859665452324431593389878202205837469334814528879864

1

VASP

PBE

null

{"alex_mp_file_key": "21913", "alex_mp_id": "alex<agm004754491>", "alex_mp_split": "val", "chemical_system": "Ba-Bi-Hg-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 7.585442039155211e-08, "hhi_score": 4164.31493570294, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 25.842098236083984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "7917716688488743627335277996143253561312117926887591160108728457480530575682008155036935823983594214003123869200304527372974490298541485798496070710744657", "id": "MD_7917716688488743627335277"}

MD_7917716688488743627335277

2025-07-10T13:10:13

9015765045449173974299940688753830049849410915866771710845452427118065414185045823508519060907219988782111874098391428587885620691606653073308456085165783

PO_9015765045449173974299940

null

[ "alex_mp_val_agm004754491" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4813658004230834467496654205492571722837164333677330988673956355009666562699977141707205484229269008953739587654656938030734513231444905034067177334994609

CO_4813658004230834467496654

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ag2Br8Cs3Ho

A8B3C2D

[ 55, 55, 55, 67, 47, 47, 35, 35, 35, 35, 35, 35, 35, 35 ]

[ "Ag", "Br", "Cs", "Ho" ]

[ 0.14285714285714285, 0.5714285714285714, 0.21428571428571427, 0.07142857142857142 ]

4

14

[ [ -3.972752970000001, -6.881009989960156, -9.730438417027283e-16 ], [ -3.9727529699999993, 6.881009989960156, 4.865219208513641e-16 ], [ 0, 0, -10.56881819 ] ]

[ [ -3.972752970000001, -2.293669996653386, -6.673385587424363 ], [ -3.972752970000001, 2.293669996653384, -3.8954326025756374 ], [ 0, 0, 0 ], [ 0, 0, -5.284409095 ], [ -3.972752970000001, -2.293669996653386, -2.072563848179015 ], [ -3.972752970000001, 2.293669996653384, -8.496254341820986 ], [ -3.972752970000001, -2.293669996653386, -10.118036533807393 ], [ -3.972752970000001, 2.293669996653384, -0.4507816561926076 ], [ -6.0046031745958075, -1.1205807340769995, -3.6262242997690497 ], [ -1.9409027654041924, 1.1205807340769978, -6.942593890230951 ], [ -1.9409026859491336, -1.1205807340769998, -3.6262242997690493 ], [ -6.004603254050868, 1.1205807340769987, -6.942593890230951 ], [ -3.9727529302724713, -4.639848590616257, -3.626224299769051 ], [ -3.9727530097275303, 4.639848590616257, -6.942593890230951 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1884069990516894276164344590311470179160266104727349036177271677149397985171676113435291635051789654701558060948599809868819998208380081306435121974312600

1

VASP

PBE

null

{"alex_mp_file_key": "47734", "alex_mp_id": "alex<agm004669406>", "alex_mp_split": "val", "chemical_system": "Ag-Br-Cs-Ho", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 5368.837549144058, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 9.935552597045898, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "8102550593277818150158490481922510898451610423136113838209085890451338527686391897539668319827607415016498127416495808542315872888357348940069236693034495", "id": "MD_8102550593277818150158490"}

MD_8102550593277818150158490

2025-07-10T13:10:13

9220509726725577121046079629270887489453915502951057963682576608010683120137008168592597596083581216066619082566436137375313556663743384457115435866508384

PO_9220509726725577121046079

null

[ "alex_mp_val_agm004669406" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12944266379636274977552239535332697511220520902017482801995106002086101069400039185193916197177259788812271199384499701660924026768842419283969641184612977

CO_1294426637963627497755223

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

AgCe2K2Se6

A6B2C2D

[ 19, 19, 58, 58, 47, 34, 34, 34, 34, 34, 34 ]

[ "Ag", "Ce", "K", "Se" ]

[ 0.09090909090909091, 0.18181818181818182, 0.18181818181818182, 0.5454545454545454 ]

4

11

[ [ 6.87958272101161, 0, 1.937482538073222 ], [ 3.439791359618485, 6.36275320227244, 0.9687412685190676 ], [ 0, 0, 8.20123756 ] ]

[ [ 6.879582720727948, 2.0340675951038536, 1.9374825379077716 ], [ 3.4397913599021464, 4.328685607168587, 0.9687412686845177 ], [ 3.439791360209731, 2.123074113569418, 5.0693600488639206 ], [ 6.879582720420364, 4.2396790887030225, 6.038101317728368 ], [ 0, 0, 4.10061878 ], [ 5.139689332113616, 0, 4.0038496146365405 ], [ 1.6491967537646548, 2.223062744062105, 2.8789609333901582 ], [ 1.7398933888979933, 0, 6.134870483436681 ], [ 5.088988182799003, 4.139690458210335, 3.847702221645697 ], [ 8.670177326865439, 4.139690458210335, 8.22850043320213 ], [ 5.230385897831091, 2.223062744062105, 7.2597591449465915 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10873441915748160422224420802114352243756669923429743095665007518975797356984444844001455818950374521888191356975728962056492039879644363324063390878782102

1

VASP

PBE

null

{"alex_mp_file_key": "65906", "alex_mp_id": "alex<agm004584010>", "alex_mp_split": "val", "chemical_system": "Ag-Ce-K-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0027955941892546, "hhi_score": 2641.217211555728, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.32018280029297, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9438630541823604936176959933147668222452314446851075051841639506293596806139518595701742677729902795286352693367691963636419090811935948814989447953460015", "id": "MD_9438630541823604936176959"}

MD_9438630541823604936176959

2025-07-10T13:10:13

1785414287906517785362267740705418750474363008768844155423595152181980083118390355711145632556922199652056317900649981027259100016107494610881027427760130

PO_1785414287906517785362267

null

[ "alex_mp_val_agm004584010" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1111981906576492899032092301782917933014322021271461917792838731888033777249167778275185629780549237888703726667485785468180660428108903777468587069770188

CO_1111981906576492899032092

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

CdNdPd4Tm2

A4B2CD

[ 60, 69, 69, 48, 46, 46, 46, 46 ]

[ "Cd", "Nd", "Pd", "Tm" ]

[ 0.125, 0.125, 0.5, 0.25 ]

4

8

[ [ -2.137024571284585, -4.188543700088353, -1.4189075722575613 ], [ -4.702209304765568, 0, -1.4189075722575613 ], [ 0, 0, -8.50093112 ] ]

[ [ 0, 0, 0 ], [ -5.184046059288286, -3.1748590348163392, -8.323048881324851 ], [ -1.6551878167618674, -1.0136846652720135, -3.0156973831902714 ], [ -3.4196169380250767, -2.0942718500441764, -5.669373132257562 ], [ -2.595031847999402, -1.5892722043808674, -8.40201884096654 ], [ -6.0013868276154305, -3.675422049336203, -5.61441059749106 ], [ -0.8378470484347221, -0.5131216507521498, -5.7243356670240635 ], [ -4.24420202805075, -2.5992714957074847, -2.9367274235485827 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4974213423381732314197444716825592621798317174137910512142163490745736376239922519278981410399297859338864776109675786134303840347522949066567541718988832

1

VASP

PBE

null

{"alex_mp_file_key": "63840", "alex_mp_id": "alex<agm004796183>", "alex_mp_split": "val", "chemical_system": "Cd-Nd-Pd-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 5.743856682377445e-05, "hhi_score": 4946.196410900898, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 73.50938415527344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "12688624804487050905149770227332698378256516763901585200844922196807584175078497965997092446419848413017116857963620940324311938152909519756652597108348176", "id": "MD_1268862480448705090514977"}

MD_1268862480448705090514977

2025-07-10T13:10:13

7740919946168877777571882903485622124681363736321065915505010361754761097359017997389096875813800727949857558464247907933545336911961982249649288408806002

PO_7740919946168877777571882

null

[ "alex_mp_val_agm004796183" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

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CO_1644636991241396528118290

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

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2025-07-10T09:12:15

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2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

F8MoNaSr2

A8B2CD

[ 11, 38, 38, 42, 9, 9, 9, 9, 9, 9, 9, 9 ]

[ "F", "Mo", "Na", "Sr" ]

[ 0.6666666666666666, 0.08333333333333333, 0.08333333333333333, 0.16666666666666666 ]

4

12

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[ true, true, true ]

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1

VASP

PBE

null

{"alex_mp_file_key": "20030", "alex_mp_id": "alex<agm004911238>", "alex_mp_split": "val", "chemical_system": "F-Mo-Na-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0156796843575981, "hhi_score": 2854.774748925708, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 56.29530715942383, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "11135402193860531438244632752959120209652520041577814599032843962089017743145297719782841718913009923614793723920052906519587994887436241015329689828619447", "id": "MD_1113540219386053143824463"}

MD_1113540219386053143824463

2025-07-10T13:10:13

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PO_6364980435599014554972249

null

[ "alex_mp_val_agm004911238" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8850978844838684832086015535334247652232815048728515021923996810219615751730253168129404951675979859849889034907845324063810269120977909417943210629735578

CO_8850978844838684832086015

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

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2025-07-10T09:12:15

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Au4MgSr2Zn3

A4B3C2D

[ 38, 38, 12, 30, 30, 30, 79, 79, 79, 79 ]

[ "Au", "Mg", "Sr", "Zn" ]

[ 0.4, 0.1, 0.2, 0.3 ]

4

10

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[ [ 2.29916883, 0, 2.52943455586155 ], [ -1.4078348741794326e-16, 2.29916883, 8.16397661413845 ], [ 2.29916883, 2.29916883, 5.346705585 ], [ 0, 0, 5.346705585 ], [ 2.29916883, 0, 9.38707198123929 ], [ -1.4078348741794326e-16, 2.29916883, 1.3063391887607099 ], [ 2.29916883, 2.29916883, 2.815669748358865e-16 ], [ 0, 0, 0 ], [ 2.29916883, 0, 6.802552777220054 ], [ -1.4078348741794326e-16, 2.29916883, 3.8908583927799456 ] ]

[ true, true, true ]

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3

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1

VASP

PBE

null

{"alex_mp_file_key": "46215", "alex_mp_id": "alex<agm004534650>", "alex_mp_split": "val", "chemical_system": "Au-Mg-Sr-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 9.28755312016839e-09, "hhi_score": 1435.041524459792, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.57170867919922, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "1177539732981124488502018417899728601387394031791300077606582207372197644574002071609946140428586345708126338341723152603802130783140422888756824203566741", "id": "MD_1177539732981124488502018"}

MD_1177539732981124488502018

2025-07-10T13:10:13

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PO_7408972548728729810171029

null

[ "alex_mp_val_agm004534650" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2811446108668155300177504980893907016314232682652250420623000477106113572365767871992896788919703572028786327016608264962807881719109691782560664639418212

CO_2811446108668155300177504

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

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2025-07-10T09:12:15

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Cd12In2K4Pt2

Cd6InK2Pt

A6B2CD

[ 19, 19, 19, 19, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 49, 49, 78, 78 ]

[ "Cd", "In", "K", "Pt" ]

[ 0.6, 0.1, 0.2, 0.1 ]

4

20

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[ true, true, true ]

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3

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1

VASP

PBE

null

{"alex_mp_file_key": "57623", "alex_mp_id": "alex<agm004937073>", "alex_mp_split": "val", "chemical_system": "Cd-In-K-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -1.4907355268750777e-06, "hhi_score": 3241.8939234376903, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 30.09217071533203, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmn", "hash": "2097513042244082342489897974330009817692299433605211928590353445228665826969533617742452870722573772912953671147214819926741014370859477178902212703118594", "id": "MD_2097513042244082342489897"}

MD_2097513042244082342489897

2025-07-10T13:10:13

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PO_8829986784502909614069065

null

[ "alex_mp_val_agm004937073" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9176286284989940228579160942788649588250651042536303067581194095204447819641234776951635381149590194930021622303264159792020533884615328235638590195139411

CO_9176286284989940228579160

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Bi2Hg4KNa

A4B2CD

[ 19, 11, 80, 80, 80, 80, 83, 83 ]

[ "Bi", "Hg", "K", "Na" ]

[ 0.25, 0.5, 0.125, 0.125 ]

4

8

[ [ -2.376443044967056, -4.602170405465274, -1.4865306057548024 ], [ -5.179522563606871, 0, -1.4865306057548024 ], [ 0, 0, -9.76677746 ] ]

[ [ 0, 0, 0 ], [ -3.7779828042869634, -2.301085202732637, -6.369919335754803 ], [ -2.8887224207683952, -1.7594565040606935, -9.468371569543276 ], [ -6.584443880832751, -4.010438153719255, -6.358136866873163 ], [ -0.9715217277411755, -0.5917322517460191, -6.381701804636443 ], [ -4.667243187805531, -2.8427139014045797, -3.2714671019663295 ], [ -5.6893369933648925, -3.4652484796743783, -9.476960187668741 ], [ -1.8666286152090337, -1.1369219257908951, -3.262878483840864 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1063420313095868128901678578659782626017713521472266266762928806100662605676968013366629914843904246596376540374180545698956852727891221437624160315469924

1

VASP

PBE

null

{"alex_mp_file_key": "51037", "alex_mp_id": "alex<agm004806310>", "alex_mp_split": "val", "chemical_system": "Bi-Hg-K-Na", "dft_bulk_modulus": NaN, "dft_mag_density": -5.798692127740211e-08, "hhi_score": 4123.554952960485, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 25.484834671020508, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "918349154824204102596334266559431140626000145428626321188384002987007426006342634866579440266817962419400906403938550878260259712183729722823236319360257", "id": "MD_9183491548242041025963342"}

MD_9183491548242041025963342

2025-07-10T13:10:13

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PO_8118822076581373285835523

null

[ "alex_mp_val_agm004806310" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2074445605969847566165361730308818929128683293779148993384034452681757246567517635404445867865582697375831868981788188667849026437728806721185432097806706

CO_2074445605969847566165361

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

K2PdSe6Zr2

A6B2C2D

[ 19, 19, 40, 40, 46, 34, 34, 34, 34, 34, 34 ]

[ "K", "Pd", "Se", "Zr" ]

[ 0.18181818181818182, 0.09090909090909091, 0.5454545454545454, 0.18181818181818182 ]

4

11

[ [ 3.4569712869070015, -5.690585770871376, 0.8774102633609308 ], [ -6.658334393385723, 0, 0.8774102633609308 ], [ 0, 0, -8.18507413 ] ]

[ [ -5.034218586837617, -0.9136817602058359, -7.30766386663907 ], [ 1.832855480358895, -4.7769040106655405, -7.30766386663907 ], [ 0.20543267692473066, -3.861361827253634, -3.2151268016390695 ], [ -3.406795783403452, -1.8292239436177418, -3.2151268016390695 ], [ 0, 0, -4.092537065 ], [ -0.835692693091011, -1.4854862725508493, -2.190396666466749 ], [ -0.7321851213142283, -5.224439957898147, -1.1150548000695326 ], [ -2.365670413387711, -4.205099498320527, -4.239856936811389 ], [ -4.084952652892029, -3.3382674771784098, -1.1150548000695326 ], [ -2.4691779851644937, -0.46614581297322943, -5.315198803208606 ], [ 0.8835895464133061, -2.3523182936929663, -5.315198803208606 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10669886103741869092636872398178073523131370590878195485163938223662526009492919566616499787997448845666913898501666292448204833256910607398140179751401527

1

VASP

PBE

null

{"alex_mp_file_key": "43943", "alex_mp_id": "alex<agm004584966>", "alex_mp_split": "val", "chemical_system": "K-Pd-Se-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 1.83593379096084e-05, "hhi_score": 3316.84434541996, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 24.67496681213379, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "576295588872646024555796504549135533378459719174051689571897367023985097630793442755908784363933677313553095189510682133705579578085034207755034777579174", "id": "MD_5762955888726460245557965"}

MD_5762955888726460245557965

2025-07-10T13:10:13

10459087303813457226053092031140342870772815433690561509600911603172364445884804937782378862720745076802962850740649317849780085347571415306416181907598323

PO_1045908730381345722605309

null

[ "alex_mp_val_agm004584966" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7001955236458915524432336820252449281948481590402275332271974531073794331604333146282323612946887013227310521277430118702610783306993964645757549477801178

CO_7001955236458915524432336

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ho3S6Sc2Tb

A6B3C2D

[ 65, 67, 67, 67, 21, 21, 16, 16, 16, 16, 16, 16 ]

[ "Ho", "S", "Sc", "Tb" ]

[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]

4

12

[ [ -6.529570330724197, 0, -1.1030913115170324 ], [ -1.6828880874573997, -5.499285376605704, -3.3201801897935335 ], [ -1.6828880874573997, -5.499285376605704, 3.3207016202064663 ] ]

[ [ 0, 0, 0 ], [ -4.674461925351478, -4.606494543355511, 1.1519257013704327 ], [ -5.220884580287518, -6.3920762098558965, -2.2544955824745307 ], [ -4.106229209090799, -2.749642688302852, -2.211635750655283 ], [ -7.649401037169633, -3.6593453088931596, -1.115316651069688 ], [ -2.2459454684693645, -7.339225444318249, 0.012746769965589072 ], [ -6.761592963541155, -5.944972760238564, -0.0664773100508609 ], [ -3.692248874079964, -6.951601990370013, 2.179494208031347 ], [ -3.133753542097842, -5.053597992972845, -1.0360925710532392 ], [ -5.657286125573994, -2.3363558292733178, 0.03763905431707154 ], [ -7.885985719016432, -9.5462541394471, 0.038637531071020526 ], [ -4.238060380065004, -8.662214923938091, -1.1402089354211715 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "51836", "alex_mp_id": "alex<agm004642184>", "alex_mp_split": "val", "chemical_system": "Ho-S-Sc-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -1.3796829107825569e-07, "hhi_score": 2802.845023726858, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 63.919803619384766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "5161119310116806973007472341542644292701455362894380229313472574711635156633685967527341728076303051111980808319817190432154176226666996734799980201831738", "id": "MD_5161119310116806973007472"}

MD_5161119310116806973007472

2025-07-10T13:10:13

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PO_1338233278346326645272945

null

[ "alex_mp_val_agm004642184" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5418823310108943930764775080709001226369971316714318884617985705360519461267087218335053862353170891728023654907332593712764007541472907389239033260528932

CO_5418823310108943930764775

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

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647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Br6CdCuNa2

A6B2CD

[ 11, 11, 48, 29, 35, 35, 35, 35, 35, 35 ]

[ "Br", "Cd", "Cu", "Na" ]

[ 0.6, 0.1, 0.1, 0.2 ]

4

10

[ [ 7.111241076967457, 0, 0.23180697548244394 ], [ 2.981119443862412, 5.5664793394388425, 3.3896014091091566 ], [ 0, 0, 7.50950479 ] ]

[ [ 3.647731926284641, 0.2459077971978936, 3.455557875876211 ], [ 7.083119367275312, 0.23930868027619545, 7.554965693733786 ], [ 3.340796651416109, 3.5273932912516415, 6.389717169179549 ], [ 6.664035583554386, 3.721279221794049, 2.5156808375310864 ], [ 0.8225891613785716, 0.512982633067144, 2.612922574581974 ], [ 4.590830290890587, 3.0706410058797733, 3.6591937241576766 ], [ 7.806975163333514, 4.27332584825116, 4.593858912014221 ], [ 8.661648930692758, 4.473494441364819, 8.721701532221347 ], [ 5.699671986904025, 2.9402117151815137, 7.857306730997989 ], [ 2.533224651654527, 1.0604700902860806, 6.192180587251821 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "62828", "alex_mp_id": "alex<agm004954715>", "alex_mp_split": "val", "chemical_system": "Br-Cd-Cu-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0033612537662085, "hhi_score": 5093.626562758752, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 8.786713600158691, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P1", "hash": "2305383514683442262228296096931110687664848605520262201873119542756754133433411521470164456037631002670423668190798045627254701585581205157729412332220346", "id": "MD_2305383514683442262228296"}

MD_2305383514683442262228296

2025-07-10T13:10:13

1522823215436898659517867411510960625891942402239768944824212417343436787808804044274326249479104896995778310550429785486856512870235238556845719903877577

PO_1522823215436898659517867

null

[ "alex_mp_val_agm004954715" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2653378509678448233856470466389059980158227187869608044509606409118880921510674080790702578891142953826099714874339804487754224356595722168366334204122412

CO_2653378509678448233856470

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ce3Ho3Se8Tm

A8B3C3D

[ 58, 58, 58, 67, 67, 67, 69, 34, 34, 34, 34, 34, 34, 34, 34 ]

[ "Ce", "Ho", "Se", "Tm" ]

[ 0.2, 0.2, 0.5333333333333333, 0.06666666666666667 ]

4

15

[ [ -2.4140591063900536, -6.69172586473913, -4.032414006158176 ], [ -7.1138510258483345, 0, -4.032414006158176 ], [ 0, 0, -8.291217 ] ]

[ [ -4.763955066119194, -3.345862932369565, -12.323631006158177 ], [ -1.207029553195027, -3.345862932369565, -2.016207003079088 ], [ -3.5569255129241673, 0, -10.307424003079088 ], [ 0, 0, -4.1456085 ], [ -3.5569255129241673, 0, -6.161815503079087 ], [ -1.207029553195027, -3.345862932369565, -6.161815503079087 ], [ -4.763955066119194, -3.345862932369565, -8.178022506158175 ], [ -2.33929039952694, -1.64295106213106, -4.164318395092797 ], [ -7.188619732711448, -5.04877480260807, -12.191726617223555 ], [ -7.121588026558112, -5.0016965036318695, -8.197595970283466 ], [ -2.4063221056802786, -1.6900293611072605, -8.158449042032888 ], [ -3.5361573125733696, -5.0016965036318695, -6.165231084281699 ], [ -5.9917528196650185, -1.6900293611072605, -10.19081392803465 ], [ -5.904885338523779, -1.629019825722295, -6.165231084281701 ], [ -3.623024793714609, -5.062706039016835, -10.19081392803465 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1992805315486361954892806482664398577952374466525611487392881369317873777029850114014321183404543878137170926020418579419361279225029132935251035249790563

1

VASP

PBE

null

{"alex_mp_file_key": "42729", "alex_mp_id": "alex<agm004692817>", "alex_mp_split": "val", "chemical_system": "Ce-Ho-Se-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0076995248153102, "hhi_score": 2658.202185923981, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.02646255493164, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8160085307095433275011291251845385292981190963639129881812824480073269776096396834491626059915438866273791885237063171665555144371286455576274373579924898", "id": "MD_8160085307095433275011291"}

MD_8160085307095433275011291

2025-07-10T13:10:13

7921043492585813156804357599031678911955262477697075327956890266686381681889918515656827525277635622754974405943250067824995261024308466114633911699212299

PO_7921043492585813156804357

null

[ "alex_mp_val_agm004692817" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7615152468820531321572978208322328746854116781433590464410686726612785226689229479752391241994615118085507143623429925755042587311083300757122923087652327

CO_7615152468820531321572978

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

AgCd2Cu

A2BC

[ 48, 48, 29, 47 ]

[ "Ag", "Cd", "Cu" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 1.2286301526402916, -3.821366422215131, 2.220754056654603 ], [ 4.014022095705276, 0, -2.220754056654603 ], [ -1.2286301526402916, 3.821366422215131, 2.517303703345397 ] ]

[ [ 1.310663062086392, -0.9553416055537829, 2.36902888 ], [ 2.7033590336188844, 0.9553416055537829, 0.148274823345397 ], [ 1.3926959715324922, 1.9106832111075656, 2.517303703345397 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2534954015201100236425226937855384349802421808101939573976388624822873977374898014336881688938967504756504167808595940430682075675329569243529932301640179

1

VASP

PBE

null

{"alex_mp_file_key": "19533", "alex_mp_id": "alex<agm003166819>", "alex_mp_split": "val", "chemical_system": "Ag-Cd-Cu", "dft_bulk_modulus": NaN, "dft_mag_density": -1.375945422610269e-09, "hhi_score": 1359.2980146690284, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 74.58308410644531, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "4780785354545203767583826252630919855201746188868404275660467624854463002746313338102738331245682493631442901330665585268500842666096921068876053860854398", "id": "MD_4780785354545203767583826"}

MD_4780785354545203767583826

2025-07-10T13:10:13

6819499138242439572211011107704697225674062578876271624163085736359322277819254212177686615542062286474503960767029398200401478189029129974323112314302301

PO_6819499138242439572211011

null

[ "alex_mp_val_agm003166819" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4592648361784511756344626588217816798198926114924977459756914731416826874392765035178827505869173312312816564198024107284515738327195433096683986858026752

CO_4592648361784511756344626

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Br2Pr2Ru2

BrPrRu

ABC

[ 59, 59, 44, 44, 35, 35 ]

[ "Br", "Pr", "Ru" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

6

[ [ -2.0201235968975, -3.6597921458604628, -0.7651789457499542 ], [ -4.180308349589062, 0, -0.7651789457499542 ], [ 0, 0, -11.80147259 ] ]

[ [ -3.4672533325099293, -2.046539115910907, -4.660724904900469 ], [ -2.7331786139766323, -1.6132530299495556, -8.67110557659944 ], [ -5.182306015828158, -3.0588454188131817, -7.092560380759804 ], [ -1.0181259306584043, -0.6009467270472808, -6.2392701007401055 ], [ -1.7403084687356163, -1.027213478064558, -2.2938587569551583 ], [ -4.460123477750945, -2.632578667795905, -11.03797172454475 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12245099481726015840514377851478696760371877741151077619807704642607566644827435243321433899410492248662539957222968360679896365889203389805447868772032388

1

VASP

PBE

null

{"alex_mp_file_key": "43866", "alex_mp_id": "alex<agm001011148>", "alex_mp_split": "val", "chemical_system": "Br-Pr-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001220510944174, "hhi_score": 5581.900412775938, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.710391998291016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "524708118374617296856019884081497029133609287040408022465048116104334406912639339120555729666972059279586781372637147381487948217702064466344406065671079", "id": "MD_5247081183746172968560198"}

MD_5247081183746172968560198

2025-07-10T13:10:13

4881378611668042518163652708825642482366788127590929696221398593130260233459359306498527900807297112411524833986754384883633638545165090552863624014626100

PO_4881378611668042518163652

null

[ "alex_mp_val_agm001011148" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3565900803963279514089096238104765070395811086968190256499968909562890418579097028016600920610619755599279663684589590110634769662138093582138234187040907

CO_3565900803963279514089096

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

ErHg2Ho

A2BC

[ 67, 68, 80, 80 ]

[ "Er", "Hg", "Ho" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 3.70285842, 0, 2.267346855874413e-16 ], [ -2.267346855874413e-16, 3.70285842, 2.267346855874413e-16 ], [ 0, 0, 7.40975901 ] ]

[ [ 1.8514292099999998, 1.85142921, 2.267346855874413e-16 ], [ 1.8514292099999998, 1.85142921, 3.7048795050000005 ], [ 0, 0, 5.5403052652515985 ], [ 0, 0, 1.8694537447484016 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9520901288473557259568585623439704767337340870798603753190270450327321897713984995189697429563042320704466594191464765222711843789721968566599207342555883

1

VASP

PBE

null

{"alex_mp_file_key": "31020", "alex_mp_id": "alex<agm001161112>", "alex_mp_split": "val", "chemical_system": "Er-Hg-Ho", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0005071922103156, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 58.06975555419922, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "9555443844361799085385023355299225682293584405568811261060055148691210187659017314404882100173347321110114282567322427103278245067563505873604915014568905", "id": "MD_9555443844361799085385023"}

MD_9555443844361799085385023

2025-07-10T13:10:13

8486645322071165093440070887544372969211305578623763041096402898498161741059309906104754645195162881398167822660762067136702404733149390012540372179754473

PO_8486645322071165093440070

null

[ "alex_mp_val_agm001161112" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12463557296337743873374757298973513802233217807306254335394315478527707605709230176463341878395513196498095941301398738861677797963514311938180137189080724

CO_1246355729633774387337475

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Cd2In2LiNa

A2B2CD

[ 11, 3, 48, 48, 49, 49 ]

[ "Cd", "In", "Li", "Na" ]

[ 0.3333333333333333, 0.3333333333333333, 0.16666666666666666, 0.16666666666666666 ]

4

6

[ [ -2.4908584200000004, -4.314293337900738, -6.100843582364467e-16 ], [ -2.4908584199999995, 4.314293337900738, 3.0504217911822333e-16 ], [ 0, 0, -6.84412323 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -3.422061615 ], [ -2.4908584200000004, -1.4380977793002463, -1.8218015731529036 ], [ -2.49085842, 1.438097779300246, -5.0223216568470965 ], [ -2.4908584200000004, -1.4380977793002463, -5.038015984267041 ], [ -2.49085842, 1.438097779300246, -1.806107245732958 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "60284", "alex_mp_id": "alex<agm004743901>", "alex_mp_split": "val", "chemical_system": "Cd-In-Li-Na", "dft_bulk_modulus": NaN, "dft_mag_density": -8.735337714090236e-05, "hhi_score": 1635.4377617332357, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.71754837036133, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "6492807603846856566863795326228708519066329278754364533766697017975744591189837238481700098707239173250221470181410837690595003716876929006966470215616012", "id": "MD_6492807603846856566863795"}

MD_6492807603846856566863795

2025-07-10T13:10:13

9986637788292659135341643023770024868380508774286285706113620633727295686615445703086763383219156410225468296051970724464768323617185554578886000038427076

PO_9986637788292659135341643

null

[ "alex_mp_val_agm004743901" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11939369222272316082422594431809189495710366161924239110610444229783600529197477874794773241333799843371492938964063799431257261316575137782444217139531301

CO_1193936922227231608242259

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

CuNd3Pt8

A8B3C

[ 60, 60, 60, 29, 78, 78, 78, 78, 78, 78, 78, 78 ]

[ "Cu", "Nd", "Pt" ]

[ 0.08333333333333333, 0.25, 0.6666666666666666 ]

3

12

[ [ -2.3762634883113014, -4.656359555271552, -1.5759981920371757 ], [ -5.227648847603489, 0, -1.5759981920371757 ], [ 0, 0, -9.45815894 ] ]

[ [ -2.877730430863309, -1.762217526621975, -9.37077138148222 ], [ -7.514588341274442, -4.601660787376226, -3.44828754164643 ], [ -3.8677029397351417, -2.368440711148858, -6.086992903715181 ], [ -6.54524691943066, -4.008071330721897, -6.663631786463514 ], [ -4.52549841726883, -4.384237246501928, -3.9050590740926197 ], [ -5.954785794102164, -2.0496926444264547, -8.622214884760254 ], [ -3.3281804186695263, -2.0380567278430006, -3.1109674212233274 ], [ -7.140089879757264, -4.37233154044584, -9.408338605970245 ], [ -1.4422780033662599, -0.8831986306065841, -4.674065195199473 ], [ -5.239503853498605, -3.208481733526622, -10.994833510091034 ], [ -5.96221409649229, -2.0380567278430006, -3.90505907409262 ], [ -4.532486148978214, -4.37233154044584, -8.622214884760254 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "12726", "alex_mp_id": "alex<agm003584973>", "alex_mp_split": "val", "chemical_system": "Cu-Nd-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002325070347312, "hhi_score": 7602.970620493315, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 171.7881622314453, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "9630295213756077556546508845527409076561623382144726759662023734780155952548161369704415496560359578366932455699311008427070978373698322035002059204222703", "id": "MD_9630295213756077556546508"}

MD_9630295213756077556546508

2025-07-10T13:10:13

9679071340025880807282317479967683417994990039664603837584989162329375836812971232459545423533810850313289006816663999760407171834348441011891353460120393

PO_9679071340025880807282317

null

[ "alex_mp_val_agm003584973" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8630997820787395498141538476499912817267864034951362742858502920509583677673148432287790195114401046653238729245089844752506324040118759202584957614215707

CO_8630997820787395498141538

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Er2Ni2Sc3

A3B2C2

[ 68, 68, 21, 21, 21, 28, 28 ]

[ "Er", "Ni", "Sc" ]

[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]

3

7

[ [ 4.46170996, 0, 2.7320094106189327e-16 ], [ -2.2308549806453986, 4.801994746803651, -2.220010193278054 ], [ 0, 0, 7.13078365 ] ]

[ [ -1.8106015271857684e-10, 1.3471522785475607, 5.111077563343743 ], [ 2.230854979535662, 3.4548424682560896, -0.20030410662179612 ], [ 2.23085498, 0, 1.3660047053094663e-16 ], [ -4.6343658685821915e-10, 3.4481332172357506, 2.257007014671217 ], [ 2.230854979818038, 1.3538615295678997, 2.65376644205073 ], [ 2.2137382892390514e-8, 1.2735432213730196, 0.8720593253275774 ], [ 2.2308549572172187, 3.528451525430631, 4.038714131394368 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "21297", "alex_mp_id": "alex<agm003310649>", "alex_mp_split": "val", "chemical_system": "Er-Ni-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 6.189511495980761e-05, "hhi_score": 3101.6973364274845, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 72.80668640136719, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11754031990912452880197669720977692331209731698796501799399139412558171153069921652990566501000835103263523872381731340615648263515328342241172798797175499", "id": "MD_1175403199091245288019766"}

MD_1175403199091245288019766

2025-07-10T13:10:13

6219678111853671834265080942261464023368615869370027712177906730559701787529866068264240817021124292947110935557493958013207647365446326614626514223803735

PO_6219678111853671834265080

null

[ "alex_mp_val_agm003310649" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9382876643818243226070484594728489745169844788392665774370920481098371944929827705028462105410493741059681064274217559588471976268074151223813971215417766

CO_9382876643818243226070484

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

InPbPrTm

ABCD

[ 59, 69, 49, 82 ]

[ "In", "Pb", "Pr", "Tm" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 1.0934411743240093, -4.391605765963926, 2.2245379572814206 ], [ 4.525683904710389, 0, -2.2245379572814206 ], [ -1.0934411743240093, 4.391605765963926, 3.491342012718579 ] ]

[ [ 0, 0, 0 ], [ 2.8095625395171995, -2.195802882981963, 6.525016702111307e-17 ], [ 3.1209026349517894, 1.0979014414909818, 0.6334020277185798 ], [ 1.4047812697585995, -1.0979014414909816, 2.857939985 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2147594626752455335982823229097847276994559819810298104298239080245944449909704523064698870574698430973234180205986269148058424372336166859473974975282390

1

VASP

PBE

null

{"alex_mp_file_key": "60665", "alex_mp_id": "alex<agm005187948>", "alex_mp_split": "val", "chemical_system": "In-Pb-Pr-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -5.099327015933134e-06, "hhi_score": 2473.8171625587997, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.703460693359375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "14222105548907546550170654310550695645780922043904568960923978940439359191609198709383273829212721916450987118972096969413805203238031568503311545241512", "id": "MD_1422210554890754655017065"}

MD_1422210554890754655017065

2025-07-10T13:10:13

11374923771005165499637794710254234300617419760751201297916244317136937271873879327227153377898307775472365303997146822150632290512854224521930955553761853

PO_1137492377100516549963779

null

[ "alex_mp_val_agm005187948" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2441262152586421738029603844141257473687030014418406008132749357463412863882581694052048262764229984272607197426344794515423925350345480286774159824929990

CO_2441262152586421738029603

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Br6CaI2Pb3

A6B3C2D

[ 20, 82, 82, 82, 53, 53, 35, 35, 35, 35, 35, 35 ]

[ "Br", "Ca", "I", "Pb" ]

[ 0.5, 0.08333333333333333, 0.16666666666666666, 0.25 ]

4

12

[ [ -6.952432664010848, 0, 0.39038494439561067 ], [ -0.24185821471885544, 7.64690431285334, -4.307294572217699 ], [ 0.24185821471885544, -7.64690431285334, -4.641063407782302 ] ]

[ [ -3.476216332005424, 8.359099073705074e-35, 0.19519247219780533 ], [ -6.83150355665142, -3.823452156426669, -6.404325749495541 ], [ -3.476216332005424, 0, -4.2789865178021955 ], [ -3.355287224645996, -3.8234521564266695, -2.125339231693346 ], [ -5.594417343534299, 2.448066870510494, -4.288080264994652 ], [ -1.358015320476549, -2.448066870510493, -4.269892770609738 ], [ -1.8750839453178973, 1.2691252035585, -1.9679360545304463 ], [ -5.07734871869295, -1.2691252035584986, -6.590036981073945 ], [ -1.950277992291796, 1.2506191598380927, -6.618576431592893 ], [ -5.002154671719053, -1.2506191598380925, -1.9393966040114978 ], [ -4.952424055580395, -5.2189060544905415, -4.365232154881362 ], [ -2.0000086084304534, 5.218906054490543, -4.192740880723029 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1421917731324839929339664198292479177827227855619874043780910956546187716203434007424221094105535583374351444339761778253655109830294060008861870462502961

1

VASP

PBE

null

{"alex_mp_file_key": "63571", "alex_mp_id": "alex<agm004662541>", "alex_mp_split": "val", "chemical_system": "Br-Ca-I-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -4.011890976665703e-05, "hhi_score": 4090.085860248541, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 5.544454574584961, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4121420870065153137916886810697305164223527060360395800619922097083747389742917317248876746727418514504635750204141915252275814688944526729303936093965867", "id": "MD_4121420870065153137916886"}

MD_4121420870065153137916886

2025-07-10T13:10:13

6831943721830637637230903311111154860497809928653986397341989968205918476238875802017567715862701802137908102525999990879606307100298621419258919464090647

PO_6831943721830637637230903

null

[ "alex_mp_val_agm004662541" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10936234835484596728746202354155108017524025354632134847400279817290427153370434827327101617579580758664374824891931418902133160627332289623993069758022433

CO_1093623483548459672874620

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

BiCd2Hg2In2

A2B2C2D

[ 48, 48, 49, 49, 80, 80, 83 ]

[ "Bi", "Cd", "Hg", "In" ]

[ 0.14285714285714285, 0.2857142857142857, 0.2857142857142857, 0.2857142857142857 ]

4

7

[ [ 4.327989319508208, 0, 1.013953225705539 ], [ 2.072496690071209, 4.752757060192643, 0.8975293771609826 ], [ 0, 0, 9.74383838 ] ]

[ [ 2.8665539772596382, 4.190889827687176, 7.251989159183673 ], [ 3.533932032319779, 0.5618672325054673, 4.403331823682848 ], [ 1.866772906829558, 1.780689157468264, 1.7756471398207487 ], [ 4.533713102749859, 2.972067902724379, 9.879673843045772 ], [ 2.6180297780136255, 1.1304155106655887, 8.312797444484378 ], [ 3.7824562315657912, 3.6223415495270546, 3.342523538382143 ], [ 1.0362483450356046, 2.3763785300963214, 5.320683878580491 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6660005863608785262631060113214880497868744864937333449324741071174426120656951021711926991804420519925035508666752936188889633839175566135331991833602484

1

VASP

PBE

null

{"alex_mp_file_key": "40464", "alex_mp_id": "alex<agm004549012>", "alex_mp_split": "val", "chemical_system": "Bi-Cd-Hg-In", "dft_bulk_modulus": NaN, "dft_mag_density": -5.136516669188608e-05, "hhi_score": 3051.8737981609197, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.20721435546875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4457869299466216258707265296934644183528263846730866621491509851866856074349227749129219122730531671560608208902554769271964509238583757871330222275677533", "id": "MD_4457869299466216258707265"}

MD_4457869299466216258707265

2025-07-10T13:10:13

10415018955617382377329733322625602475516807046094601424149658051531348207608944222146346791451377889354699354907650411435213321882981530992839585877597203

PO_1041501895561738237732973

null

[ "alex_mp_val_agm004549012" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6461247710822011470537247806359349111380481499892094419793824257189326874546648202080778239998548244676668646254843652785282692641445227081057279625142255

CO_6461247710822011470537247

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

In2Zn2

InZn

AB

[ 30, 30, 49, 49 ]

[ "In", "Zn" ]

[ 0.5, 0.5 ]

2

4

[ [ 3.024013018354184, 0, -0.38442600474788635 ], [ -2.1698840200432442e-16, 3.54368953, 2.1698840200432442e-16 ], [ 0, 0, 8.12177235 ] ]

[ [ 2.129212525604531, 2.6577671475, 3.05139500539787 ], [ 0.894800492749653, 0.8859223825, 4.685951339854245 ], [ 2.7808444807953876, 2.6577671475, 6.408395663492356 ], [ 0.2431685375587963, 0.8859223825, 1.3289506817597592 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

209240330929586550573748569708884887547625493861950796627139432814283897475461056157106540996085162261168319991657328873613830620263352483095536440205935

1

VASP

PBE

null

{"alex_mp_file_key": "27952", "alex_mp_id": "alex<agm002032576>", "alex_mp_split": "val", "chemical_system": "In-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -4.5958924428812e-09, "hhi_score": 1963.7074356228536, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.98490524291992, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "350393531987314477327371854235722823154742066086527437973410235987118528963935188622698480283188708672674164153131674564067895606041291185547914025524610", "id": "MD_3503935319873144773273718"}

MD_3503935319873144773273718

2025-07-10T13:10:13

8099913913450493074834150675248188402731776312807835780451652946893487164653306406855522205295301809183758101586283082953048963678869702306403922102781444

PO_8099913913450493074834150

null

[ "alex_mp_val_agm002032576" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

664544663758837380342491822431929511702984987229679194629650430505072705354744672011712673234140825774079354431467332651469609229871980409252145527404314

CO_6645446637588373803424918

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Sc5Zn

A5B

[ 21, 21, 21, 21, 21, 30 ]

[ "Sc", "Zn" ]

[ 0.8333333333333334, 0.16666666666666666 ]

2

6

[ [ 3.2710915750504395, 0, -0.6682492684156384 ], [ -3.073040901221039e-16, 5.01865665, 3.073040901221039e-16 ], [ 0, 0, 8.34014919 ] ]

[ [ 0.001806558455068857, 0, 0.00884305108185391 ], [ 1.0896412306066636, 0, 5.333812428718717 ], [ 2.1506794476846025, 0, 2.1874634278369 ], [ 1.4827799230055287, 2.509328325, 7.25823304059279 ], [ 2.5465558147553753, 2.509328325, 4.125285003973931 ], [ 0.36108402304014764, 2.509328325, 1.767512458050996 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "41103", "alex_mp_id": "alex<agm003198752>", "alex_mp_split": "val", "chemical_system": "Sc-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0053789018929884, "hhi_score": 3913.955532912807, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 65.85614776611328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "11395694286304825290113843960721507115854967615209408964177399580373155107745617553983887886706226697186581959634206274389865118004643700291263224421568000", "id": "MD_1139569428630482529011384"}

MD_1139569428630482529011384

2025-07-10T13:10:13

7998734338323176029899623799464579907883343438245210505394718931193652865040627614181208479387873246513180399128922337125694974301927750463290029133569153

PO_7998734338323176029899623

null

[ "alex_mp_val_agm003198752" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11081465653082609199177397603410700588954152814990025797329501141905716069825920218391505406949934464632319135464158310302777848710955235222786425161560183

CO_1108146565308260919917739

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Er2Ho9Pr

A9B2C

[ 59, 67, 67, 67, 67, 67, 67, 67, 67, 67, 68, 68 ]

[ "Er", "Ho", "Pr" ]

[ 0.16666666666666666, 0.75, 0.08333333333333333 ]

3

12

[ [ 3.4920714, 0, 2.1382770312020083e-16 ], [ -5.935675552783983e-16, 9.693693817542547, 5.596656735000002 ], [ 5.935675552783983e-16, -9.693693817542547, 5.596656734999998 ] ]

[ [ 0, 0, 0 ], [ 2.9678377763919916e-16, -4.8468469087712736, 2.7983283674999995 ], [ 1.6354188249286078e-32, -3.500703162050119e-16, 5.596656734999999 ], [ -2.9678377763919916e-16, 4.8468469087712736, 2.798328367500001 ], [ 1.7460357, -1.7335357702561585, 8.190741439178286 ], [ 1.7460356999999995, 6.226622277030231, 5.596656735000001 ], [ 1.7460357, 1.7335357702561591, 8.190741439178286 ], [ 1.7460357000000002, -1.7335357702561576, 3.0025720308217143 ], [ 1.7460357000000009, -6.226622277030231, 5.596656734999999 ], [ 1.7460356999999997, 1.733535770256159, 3.0025720308217148 ], [ -1.9785585175946603e-16, 3.2312312725141816, 5.596656734999999 ], [ 1.9785585175946617e-16, -3.2312312725141834, 5.596656735 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

316539020626328315288048840958123510808388314196538161886430484611662664266202229583106362725567814781361922757867196546086379829463094306718954395989329

1

VASP

PBE

null

{"alex_mp_file_key": "11190", "alex_mp_id": "alex<agm003536983>", "alex_mp_split": "val", "chemical_system": "Er-Ho-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003538500956084, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.92505645751953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "4183068448282030944974027778150134933324693233072555361075347758354609390159651021592388904578450999770007254608030255673137769492944332439541173812761737", "id": "MD_4183068448282030944974027"}

MD_4183068448282030944974027

2025-07-10T13:10:13

1861221924336519355431107713347861087960931731532146438144558144691572827372123785394190976933448558154009611163808208054339120748272937606283140877571699

PO_1861221924336519355431107

null

[ "alex_mp_val_agm003536983" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5628897747660574175440929094951706799016211515952933189155326537336073471748507621792257717572681658637933502054034386939869273446613022394483255149644484

CO_5628897747660574175440929

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Pr2Se4TbTm

A4B2CD

[ 65, 59, 59, 69, 34, 34, 34, 34 ]

[ "Pr", "Se", "Tb", "Tm" ]

[ 0.25, 0.5, 0.125, 0.125 ]

4

8

[ [ 4.07477759, 0, 2.495081666415433e-16 ], [ -4.13452014036495e-16, 6.752183802290691, -2.2660255760866073 ], [ 0, 0, 7.42756986 ] ]

[ [ 2.037388795, 3.3760919011453456, -1.1330127880433034 ], [ 2.037388795, 0, 3.71378493 ], [ -2.067260070182475e-16, 3.3760919011453456, 2.5807721419566967 ], [ 0, 0, 0 ], [ 2.037388795, 1.6144988013337918, 1.159118637951585 ], [ 2.0373887949999996, 5.1376850009569, 4.002425645961808 ], [ -1.0446889255270814e-16, 1.7061064892415259, 5.135683724073612 ], [ -3.0898312148378684e-16, 5.046077313049165, 0.025860559839780754 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5724712783227064682351811099472866439390833901914057503711101266357464088537157262183674636236983439910080597105049023790049344875481361292078000379898093

1

VASP

PBE

null

{"alex_mp_file_key": "10273", "alex_mp_id": "alex<agm004826113>", "alex_mp_split": "val", "chemical_system": "Pr-Se-Tb-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -4.932483291099042e-07, "hhi_score": 2690.489557347572, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.25365447998047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "491282444495309922734375808629492663791671795981493374317188240365933759751900592390022719393541022952451295493149633901063538759091394708446590860995013", "id": "MD_4912824444953099227343758"}

MD_4912824444953099227343758

2025-07-10T13:10:13

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PO_1300209716630899765843581

null

[ "alex_mp_val_agm004826113" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7922965933395761605259317164920154868295022674087306496680405355916611617506542938063676134119720669458528534819950696247685102208477441097666422997204890

CO_7922965933395761605259317

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Cd2K2Sb2

CdKSb

ABC

[ 19, 19, 48, 48, 51, 51 ]

[ "Cd", "K", "Sb" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

6

[ [ 4.852242, 0, 2.971141316994176e-16 ], [ -2.971141316994176e-16, 4.852242, 2.971141316994176e-16 ], [ 0, 0, 8.408167 ] ]

[ [ -1.485570658497088e-16, 2.426121, 2.8824205456040004 ], [ 2.426121, 0, 5.525746454396001 ], [ 0, 0, 0 ], [ 2.426121, 2.426121, 2.971141316994176e-16 ], [ -1.485570658497088e-16, 2.426121, 6.627771270418001 ], [ 2.426121, 0, 1.780395729582 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "1605", "alex_mp_id": "mp-1018652", "alex_mp_split": "val", "chemical_system": "Cd-K-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 6.985613323844706e-06, "hhi_score": 3079.841240856548, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 21.879281997680664, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/nmm", "hash": "3798423327151320902600241633774052840809196444711167759590582488274552617322450793139216063704784667219310863801112862753233513908422429382768655688877456", "id": "MD_3798423327151320902600241"}

MD_3798423327151320902600241

2025-07-10T13:10:13

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PO_8313217721746364475279004

null

[ "alex_mp_val_mp-1018652" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10182309985177803647810649008198707486513457679969937063187548643052714938625437145048562616713274549825216544124408281783375084553161925891172593574225962

CO_1018230998517780364781064

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Bi4Ca2Pd4

Bi2CaPd2

A2B2C

[ 20, 20, 83, 83, 83, 83, 46, 46, 46, 46 ]

[ "Bi", "Ca", "Pd" ]

[ 0.4, 0.2, 0.4 ]

3

10

[ [ 4.6861236, 0, 2.869423133574436e-16 ], [ -3.118144617523917e-16, 5.092316608666092, -1.2159580198454771 ], [ 0, 0, 10.60217635 ] ]

[ [ 3.5145927, 2.0292792060762066, 1.843862410918568 ], [ 1.1715308999999998, 3.0630374025898854, 7.5423559192359555 ], [ 3.5145927, 0.584355043172634, 9.193197994731955 ], [ 1.1715308999999998, 3.769975964245482, 4.1368811664797365 ], [ 3.5145927, 1.32234064442061, 5.249337163674786 ], [ 1.1715308999999998, 4.507961565493458, 0.19302033542256922 ], [ 1.1715309, 0.9895567865041254, 3.673111275584199 ], [ 1.1715309, 1.6999123435273027, -0.37009984030099147 ], [ 3.5145926999999997, 4.102759822161967, 5.713107054570325 ], [ 3.5145927, 3.3924042651387896, 9.756318170455515 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5825852061300899870527330225475785033111858688661537850400047430922356490673225019119693321239017169291074997216219925274587373892760887445856411748011504

1

VASP

PBE

null

{"alex_mp_file_key": "17095", "alex_mp_id": "alex<agm002141649>", "alex_mp_split": "val", "chemical_system": "Bi-Ca-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": 2.656104226475022e-07, "hhi_score": 6365.683041407777, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.51938247680664, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "4006825840093328774620775152641025553325259756853339211131212054612160568997515067780665768894799310466873547467781748509784425551677588067669028208458798", "id": "MD_4006825840093328774620775"}

MD_4006825840093328774620775

2025-07-10T13:10:13

12152528541504120730461351041092264023920711326153850592956566440350854709782158644970493034498537287544920706338097548212516644626554493944857872879023956

PO_1215252854150412073046135

null

[ "alex_mp_val_agm002141649" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

918237171968198796975665600543471708435268592343053079030089213386131806644429053150816423215467831227083298299074288607511352676131948868927816384630362

CO_9182371719681987969756656

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ag2F8GaPr

A8B2CD

[ 59, 31, 47, 47, 9, 9, 9, 9, 9, 9, 9, 9 ]

[ "Ag", "F", "Ga", "Pr" ]

[ 0.16666666666666666, 0.6666666666666666, 0.08333333333333333, 0.08333333333333333 ]

4

12

[ [ 4.40733997, 0, 2.6987173935073456e-16 ], [ -0.42592100410120615, 5.805487809097454, 3.5643900711436486e-16 ], [ 0, 0, 7.14730999 ] ]

[ [ 0, 0, 3.573654995 ], [ 0, 0, 0 ], [ 1.9907094829493968, 2.902743904548727, 1.6089859861358233 ], [ 1.9907094829493968, 2.902743904548727, 5.538324003864178 ], [ 0.16087899875059905, 4.676330357612153, 5.610577590015085 ], [ 2.4938816950514067, 4.686909639991794, 4.615230994622237e-16 ], [ 3.8205399671481945, 1.1291574514853013, 5.610577590015085 ], [ 3.8205399671481945, 1.1291574514853013, 1.5367323999849152 ], [ 1.4875372708473866, 1.118578169105661, 1.6478764700287568e-16 ], [ 0.16087899875059905, 4.676330357612153, 1.5367323999849152 ], [ 2.0545464556190796, 4.46758684463117, 3.5736549950000005 ], [ 1.9268725102797137, 1.3379009644662834, 3.573654995 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "65127", "alex_mp_id": "alex<agm004910240>", "alex_mp_split": "val", "chemical_system": "Ag-F-Ga-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 3.710372958711648e-05, "hhi_score": 1900.7367279502823, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.11457061767578, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "8260354227410140483272664771439978111889213019393705410296039792039623627538493113181469281434848935884826678923310613457135963995761831387799766950949436", "id": "MD_8260354227410140483272664"}

MD_8260354227410140483272664

2025-07-10T13:10:13

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PO_2771413746215856872655649

null

[ "alex_mp_val_agm004910240" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5648566603670399233072861023557931866910482879249990235527981384381845269655259174279682185635373232791349824389272177902472017842910259152139253679198242

CO_5648566603670399233072861

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

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647,222

0

4,345

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null

0

2025-07-10T09:12:15

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2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Al2Bi4Rb4Sr2

AlBi2Rb2Sr

A2B2CD

[ 37, 37, 37, 37, 38, 38, 13, 13, 83, 83, 83, 83 ]

[ "Al", "Bi", "Rb", "Sr" ]

[ 0.16666666666666666, 0.3333333333333333, 0.3333333333333333, 0.16666666666666666 ]

4

12

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[ [ 2.576194825, 0.12094519299730559, 0.9564051610647759 ], [ -1.909873327168801e-16, 3.1190598440277295, 1.6552050142168029 ], [ 2.5761948249999995, 4.653253572997306, 9.282747578935224 ], [ -4.685111802326664e-16, 7.65136822402773, 8.583947725783197 ], [ -2.1678164796231113e-18, 0.0354031298025264, 4.800671814421056 ], [ -2.7969166399540946e-16, 4.5677115098025265, 5.438480925578944 ], [ 2.576194825, 1.4852953790270962, 6.8079200948852305 ], [ 2.5761948249999995, 6.017603759027096, 3.43123264511477 ], [ -1.3292800060115566e-16, 2.1708789945591707, 8.092879701028762 ], [ 2.576194825, 2.546389808458931, 4.13145717397904 ], [ -4.1045184811694194e-16, 6.70318737455917, 2.1462730389712372 ], [ 2.5761948249999995, 7.07869818845893, 6.10769556602096 ] ]

[ true, true, true ]

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3

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1

VASP

PBE

null

{"alex_mp_file_key": "59529", "alex_mp_id": "alex<agm004739700>", "alex_mp_split": "val", "chemical_system": "Al-Bi-Rb-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -8.67812554146404e-08, "hhi_score": 5434.585844286083, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.04046440124512, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmc2_1", "hash": "4966856401653579879147913286360891212662677321871455600928455624963586414113706601409952148817629391201794121883032968926201472300401070180854664770961423", "id": "MD_4966856401653579879147913"}

MD_4966856401653579879147913

2025-07-10T13:10:13

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PO_8945861053797526341709822

null

[ "alex_mp_val_agm004739700" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3295073017346712878962071786150243894448852549074445725918293439985989778009476270320534783848499793384594740041069862891077875247374964320045148732348648

CO_3295073017346712878962071

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

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null

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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ca2Cu4GeP3

A4B3C2D

[ 20, 20, 29, 29, 29, 29, 32, 15, 15, 15 ]

[ "Ca", "Cu", "Ge", "P" ]

[ 0.2, 0.4, 0.1, 0.3 ]

4

10

[ [ 3.99952325, 0, 2.44900167311396e-16 ], [ -2.44900167311396e-16, 3.99952325, 2.44900167311396e-16 ], [ 0, 0, 10.19823441 ] ]

[ [ 1.999761625, 0, 2.413345782620491 ], [ -1.22450083655698e-16, 1.999761625, 7.78488862737951 ], [ 1.9997616249999999, 1.999761625, 2.44900167311396e-16 ], [ 0, 0, 0 ], [ 1.999761625, 0, 6.548293861354463 ], [ -1.22450083655698e-16, 1.999761625, 3.6499405486455365 ], [ 1.9997616249999999, 1.999761625, 5.099117205 ], [ 0, 0, 5.099117205 ], [ 1.999761625, 0, 8.845010391650623 ], [ -1.22450083655698e-16, 1.999761625, 1.353224018349376 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "49110", "alex_mp_id": "alex<agm004509518>", "alex_mp_split": "val", "chemical_system": "Ca-Cu-Ge-P", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001930493994276, "hhi_score": 2227.288846382364, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 86.00115203857422, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "11868374154362787839972778764977756041649535090790828039495616109162181175609591714607467824676100571393856094483477072958550429408718074403318727925867607", "id": "MD_1186837415436278783997277"}

MD_1186837415436278783997277

2025-07-10T13:10:13

4394194218723957697739850472870432337356571726516538708979636848692524930988486012246134736927360869039191964330377738531162619707624900727988282864403866

PO_4394194218723957697739850

null

[ "alex_mp_val_agm004509518" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3256004763448415957803855296443759455142871097986178812232899319858548179331127957766401971595753935936645197076903691111914777404761452042759678659024224

CO_3256004763448415957803855

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Li3S6TiV2

A6B3C2D

[ 3, 3, 3, 22, 23, 23, 16, 16, 16, 16, 16, 16 ]

[ "Li", "S", "Ti", "V" ]

[ 0.25, 0.5, 0.08333333333333333, 0.16666666666666666 ]

4

12

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[ [ 2.80874521858447, 3.3179616536847636, 4.103096711540988 ], [ 5.6174904373983825, 1.7834425397068205, 4.972348568664174 ], [ 2.8087452187413553, 0, 4.103096711939075 ], [ 0, 0, 0 ], [ 2.808745218676248, 1.376958776510192, 0.8692518567738682 ], [ 5.617490437306606, 3.724445416881392, 1.7385037134312928 ], [ 7.056542455386255, 3.3461831318230253, 3.6224820418286106 ], [ 4.235099461418233, 0, 6.154061917664355 ], [ 1.369693200596598, 1.755221061568559, 5.452963238376551 ], [ 4.247797236720126, 1.755221061568559, 2.7532301850804184 ], [ 1.3823909760644773, 0, 2.052131506213795 ], [ 4.1784384192627275, 3.3461831318230253, 6.322215095124743 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "61225", "alex_mp_id": "alex<agm004623285>", "alex_mp_split": "val", "chemical_system": "Li-S-Ti-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0053332479390064, "hhi_score": 1936.384700368908, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.26336669921875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "7443096355161905618664400661539039809252178974262907021532022036666059331336290674638283948283776521000857081190567192511278645629676603458063136589223769", "id": "MD_7443096355161905618664400"}

MD_7443096355161905618664400

2025-07-10T13:10:13

4980333166798508759660066438161034249829693765550750787027216735955138244637359263870824533673843387587227289432900454237808770716599566963212316647194728

PO_4980333166798508759660066

null

[ "alex_mp_val_agm004623285" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1784847301300618929548680256403942519642115667844132590327799093530537738012182088609854929807080091874664544271865089280540708286754821117479230689604070

CO_1784847301300618929548680

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

HgRuTm2

A2BC

[ 69, 69, 80, 44 ]

[ "Hg", "Ru", "Tm" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 3.40273365, 0, 2.083573436411745e-16 ], [ -2.083573436411745e-16, 3.40273365, 2.083573436411745e-16 ], [ 0, 0, 7.65563905 ] ]

[ [ 0, 0, 6.033374761485665 ], [ 0, 0, 1.6222642885143344 ], [ 1.701366825, 1.701366825, 3.827819525 ], [ 1.701366825, 1.701366825, 2.083573436411745e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3688613311993161075742438338678034432491268726571752564838285175117096360182307111411947376010668870374634933749026121427313862928878321136526296111851126

1

VASP

PBE

null

{"alex_mp_file_key": "40805", "alex_mp_id": "alex<agm001122190>", "alex_mp_split": "val", "chemical_system": "Hg-Ru-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -3.766856340783165e-05, "hhi_score": 3874.387790303361, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 83.9764175415039, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "7136934842454310192851252119741808441440553504444895010685299452444089563821206157017290934489656293317459924182976214958743016179946395955466984816625241", "id": "MD_7136934842454310192851252"}

MD_7136934842454310192851252

2025-07-10T13:10:13

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PO_2283332783458774308462948

null

[ "alex_mp_val_agm001122190" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4083396631314990397983283234775764691544178445435043952327572967381319481736538637961610879753781043022817233380028675130227616280964057507624452121999532

CO_4083396631314990397983283

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ca4LaSe8Sm3

A8B4C3D

[ 20, 20, 20, 20, 57, 62, 62, 62, 34, 34, 34, 34, 34, 34, 34, 34 ]

[ "Ca", "La", "Se", "Sm" ]

[ 0.25, 0.0625, 0.5, 0.1875 ]

4

16

[ [ -2.4665766232151265, -6.832775801802475, -4.115174177292113 ], [ -7.264353061070806, 0, -4.115174177292113 ], [ 0, 0, -8.46932364 ] ]

[ [ -4.865464842142966, -3.4163879009012375, -8.349835997292113 ], [ 0, 0, -4.23466182 ], [ -8.49764137267837, -3.4163879009012375, -10.40742308593817 ], [ -3.632176530535403, 0, -6.292248908646057 ], [ 0, 0, 0 ], [ -3.632176530535403, 0, -10.526910728646058 ], [ -8.49764137267837, -3.4163879009012375, -6.17276126593817 ], [ -4.865464842142966, -3.4163879009012375, -4.115174177292113 ], [ -3.6760431749820723, -5.096567470564466, -6.273012367297751 ], [ -6.0419619858064895, -1.727133106745813, -6.27301236729775 ], [ -7.304839595816943, -5.129245904114167, -12.513028635468254 ], [ -7.258300451508877, -5.096567470564466, -8.30232076088055 ], [ -2.4726292327770545, -1.7362083312380088, -8.397351233703677 ], [ -2.4260900884689898, -1.7035298976883084, -4.186643359115973 ], [ -3.6889676984794426, -5.105642695056662, -10.426659627286476 ], [ -6.054886509303861, -1.7362083312380088, -10.426659627286476 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

13136410835207474776743040634394906277092607092195612440617704142789655935648765841142527522166045111247898850512505340772832479619825267136473384491952460

1

VASP

PBE

null

{"alex_mp_file_key": "9920", "alex_mp_id": "alex<agm004724046>", "alex_mp_split": "val", "chemical_system": "Ca-La-Se-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 1.793112461228789e-05, "hhi_score": 2365.8959917776374, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.000755310058594, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5676139870475876003698252408554164841016471150060407864415747280197218526502088294231402170811031363524589869177425408831235846778940939501033280406352267", "id": "MD_5676139870475876003698252"}

MD_5676139870475876003698252

2025-07-10T13:10:13

6409159669841326543897914217686620525372203392251535170194311117363699934287142214865968844054630841741644775778489639958642668735850714684525863345088636

PO_6409159669841326543897914

null

[ "alex_mp_val_agm004724046" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11179182823424904845683524347961932789046482668990399858286331339547830830577537148965086917128262836677882778090209434052915595164682634278244768357354552

CO_1117918282342490484568352

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Bi2Ce2N2Pr2

BiCeNPr

ABCD

[ 58, 58, 59, 59, 83, 83, 7, 7 ]

[ "Bi", "Ce", "N", "Pr" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

8

[ [ 4.81630265, 0, 2.9491348120237076e-16 ], [ -2.9491348120237076e-16, 4.81630265, 2.9491348120237076e-16 ], [ 0, 0, 9.31984072 ] ]

[ [ 2.408151325, 0, 7.689761807534605 ], [ -1.4745674060118538e-16, 2.408151325, 1.6300789124653954 ], [ 0, 0, 4.65992036 ], [ 2.408151325, 2.408151325, 4.65992036 ], [ -1.4745674060118538e-16, 2.408151325, 7.505287489878326 ], [ 2.408151325, 0, 1.8145532301216738 ], [ -1.4745674060118538e-16, 2.408151325, 3.7919104706542965 ], [ 2.408151325, 0, 5.5279302493457045 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3753654815662199401822191751632916262805358343373141303247612568908452295389175269647095781603571920385022753984167462698896778634581475018476911838406602

1

VASP

PBE

null

{"alex_mp_file_key": "60753", "alex_mp_id": "alex<agm005191479>", "alex_mp_split": "val", "chemical_system": "Bi-Ce-N-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0064987035236152, "hhi_score": 4230.185695443995, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 66.04320526123047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/nmm", "hash": "7487117680970181193100593230513288935682910500726735185672279964147659203433261222929840529293395057602739354901149662257936344522120317902088999795544605", "id": "MD_7487117680970181193100593"}

MD_7487117680970181193100593

2025-07-10T13:10:13

10582652525386099442582289616153028461958257766017546461368273683160114466561441852879648917681955919982936996859904420934315023521877037751814974223446771

PO_1058265252538609944258228

null

[ "alex_mp_val_agm005191479" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10234025894791734047977901924043048766690208012611192063337468694568821636053467671458548590846224073463604299647058194864442028808005494178620137968999894

CO_1023402589479173404797790

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

I2La2Ni2

ILaNi

ABC

[ 57, 57, 28, 28, 53, 53 ]

[ "I", "La", "Ni" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

6

[ [ -2.1236454650000005, -3.6782618426432343, -5.201431242472085e-16 ], [ -2.1236454649999996, 3.6782618426432343, 2.6007156212360426e-16 ], [ 0, 0, -12.23740269 ] ]

[ [ 0, 0, -1.870650982362547 ], [ 0, 0, -10.366751707637453 ], [ -2.1236454650000005, 1.2260872808810779, -0.16470858726189347 ], [ -2.123645465, -1.2260872808810779, -12.072694102738106 ], [ -2.123645465, -1.2260872808810779, -4.115547804653021 ], [ -2.1236454650000005, 1.2260872808810779, -8.121854885346979 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6786703542346098387022864166175686365051752407643787294612689599690574771215118793526285027050704933159405137005318737665557130556866230366397943215953097

1

VASP

PBE

null

{"alex_mp_file_key": "65700", "alex_mp_id": "alex<agm002295706>", "alex_mp_split": "val", "chemical_system": "I-La-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": -1.868390053172789e-06, "hhi_score": 3475.429599584399, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.618751525878906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "11520285775642438323493276686490255090140972010718644552776726582103514056807993024903145870603289490238133346408003691561010984042122195835745976852976402", "id": "MD_1152028577564243832349327"}

MD_1152028577564243832349327

2025-07-10T13:10:13

636959435022537011398464039615531071333885659466948602010164751151509599976447909356396495031131152065867527565764296496952476859629813541753594735638153

PO_6369594350225370113984640

null

[ "alex_mp_val_agm002295706" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12931435217882450253990509127615979997233296578781315434894348831826544107806912098923263910886712472146703645053959861677766570010612701995512522155081513

CO_1293143521788245025399050

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Au2Ga4Tb4

AuGa2Tb2

A2B2C

[ 65, 65, 65, 65, 31, 31, 31, 31, 79, 79 ]

[ "Au", "Ga", "Tb" ]

[ 0.2, 0.4, 0.4 ]

3

10

[ [ 4.326815775643678, 0, 1.0185924721285358 ], [ 2.106586698973359, 5.3512908238669565, 0.7506634398586086 ], [ 0, 0, 9.69910241 ] ]

[ [ 5.74101993178828, 3.7355807226559974, 4.7103847682197895 ], [ 2.3578875188572566, 3.9528953587034366, 9.382280684807496 ], [ 0.6923825428287566, 1.6157101012109591, 6.757973553767356 ], [ 4.075514955759781, 1.3983954651635198, 2.0860776371796477 ], [ 3.081011154246286, 3.82753264855031, 6.310568745230873 ], [ 2.3868210611178484, 0.889190550634323, 9.259375685218489 ], [ 3.3523913203707503, 1.5237581753166463, 5.157789576756271 ], [ 4.046581413499188, 4.462100273232633, 2.2089826367686567 ], [ 5.008481810580652, 4.744516091310735, 7.822087918174802 ], [ 1.424920664036385, 0.6067747325562219, 3.6462704038123435 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12518641824091581839171910215724944163049282011316191423988723185814609003559439520295613956834692363185499978273661148914968987937206441340240683996261636

1

VASP

PBE

null

{"alex_mp_file_key": "1815", "alex_mp_id": "alex<agm003391695>", "alex_mp_split": "val", "chemical_system": "Au-Ga-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 2.578220515910376e-07, "hhi_score": 2212.031773099584, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 64.43743896484375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1347213666552541462507059791479756154765235396194520349298089001418501283146341433780510753056228245631251219263644714979162016748852242404507917583961302", "id": "MD_1347213666552541462507059"}

MD_1347213666552541462507059

2025-07-10T13:10:13

4202922547148136303217631272481211400805408488863295651799296045636989823900813283795816732119346115729605818421150709413266158716543739254752046048181891

PO_4202922547148136303217631

null

[ "alex_mp_val_agm003391695" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3572854395602502321441716651411726911424552674154775216612327800352305582187149349766143831379247703556348205993402072002837670010006699935661767263910257

CO_3572854395602502321441716

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

AlLu2Zn

A2BC

[ 71, 71, 13, 30 ]

[ "Al", "Lu", "Zn" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 3.47132541, 0, 2.1255737760776868e-16 ], [ -3.0592152634285334e-16, 4.99607767, 3.0592152634285334e-16 ], [ 0, 0, 4.99607767 ] ]

[ [ -1.5296076317142667e-16, 2.498038835, 1.5296076317142667e-16 ], [ 0, 0, 2.498038835 ], [ 1.7356627049999998, 2.498038835, 2.4980388350000005 ], [ 1.735662705, 0, 1.0627868880388434e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

914768321310814323819116660616224182024591993144279336580688735758161668158934870944294007589209024292453274424560856143702426621471303296429088768827388

1

VASP

PBE

null

{"alex_mp_file_key": "45452", "alex_mp_id": "alex<agm001198008>", "alex_mp_split": "val", "chemical_system": "Al-Lu-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 1.7057710700965962e-06, "hhi_score": 2794.4505238443944, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 78.6698989868164, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "5408010852626686914933768151550390457622167825827938817627019924223680283358417572164956208533387135723786684871560271041207506134347614229240302964683804", "id": "MD_5408010852626686914933768"}

MD_5408010852626686914933768

2025-07-10T13:10:13

4438165651099258030089317938387128377822865239263489693705634559643636415758387268815383295626822510957415691548021180958686629023282974520320262892091562

PO_4438165651099258030089317

null

[ "alex_mp_val_agm001198008" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11174276447622688843612289690961080140613076071830796173660738159500089502072964069135752875845747002288334722574707456722837501262803264422846671003587060

CO_1117427644762268884361228

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

F4In2Mn

A4B2C

[ 25, 49, 49, 9, 9, 9, 9 ]

[ "F", "In", "Mn" ]

[ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ]

3

7

[ [ 0.3599733244652827, -4.084334622300176, 1.2148871451338537 ], [ 4.100167082113424, 0, -1.2148871451338537 ], [ -0.3599733244652827, 4.084334622300176, 6.311458394866147 ] ]

[ [ 0, 0, 0 ], [ 1.2968739980862276, 1.4162013292260922, 4.376867516859249 ], [ 2.803293084027197, -1.4162013292260927, 1.934590878006897 ], [ 0.5842089892641208, 0.6379629388534244, 1.9716682224590905 ], [ 3.5159580928493037, -0.6379629388534249, 4.339790172407056 ], [ 3.9201804198807833, 2.042167311150088, 5.70401482229922 ], [ 2.050083541056712, -2.3441918826768855e-34, -0.6074435725669268 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "6006", "alex_mp_id": "alex<agm001080818>", "alex_mp_split": "val", "chemical_system": "F-In-Mn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0397118858044662, "hhi_score": 1864.1463971037283, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 59.45180130004883, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "2086467131281543088733561117926322867326677111394871573612926229784554075041837689917048795342101838956936668766822851857495651607362109184661069199373816", "id": "MD_2086467131281543088733561"}

MD_2086467131281543088733561

2025-07-10T13:10:13

9025565430766555969174845916145496635584226611323501766486266834609886845436742235791115246612320405170158592135908572830050878480406422320748739961791955

PO_9025565430766555969174845

null

[ "alex_mp_val_agm001080818" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

13207544700752353885503530780375211004832765384468779368850825922105491159242035810187560779643276007807211009378324595037119767878043444142428326381168776

CO_1320754470075235388550353

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

HoLa2Sm

A2BC

[ 57, 57, 62, 67 ]

[ "Ho", "La", "Sm" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 3.69797428, 0, 2.264356182665619e-16 ], [ -2.264356182665619e-16, 3.69797428, 2.264356182665619e-16 ], [ 0, 0, 10.09641966 ] ]

[ [ 0, 0, 7.609634746774438 ], [ 0, 0, 2.4867849132255624 ], [ 1.8489871399999998, 1.84898714, 5.04820983 ], [ 1.8489871399999998, 1.84898714, 2.264356182665619e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "30199", "alex_mp_id": "alex<agm001160348>", "alex_mp_split": "val", "chemical_system": "Ho-La-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.00011446984397, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 39.68301773071289, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "8767178357473657933878611055012687936958678422677831228015076443511848303273517743044133544643905016038373071837318615553792973222062992704762977431509255", "id": "MD_8767178357473657933878611"}

MD_8767178357473657933878611

2025-07-10T13:10:13

6717022749155741304115354386789091578899586813489243245496095345788878117416396398216857817846760820691651906575848711336900346820506073347175187234450565

PO_6717022749155741304115354

null

[ "alex_mp_val_agm001160348" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6837747867231016209998124382420510399625386627035043137286479223532964045677661576529588435502488890300204830164644386445332570308750795147586139455146621

CO_6837747867231016209998124

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ga2Pd4Pr2

GaPd2Pr

A2BC

[ 59, 59, 31, 31, 46, 46, 46, 46 ]

[ "Ga", "Pd", "Pr" ]

[ 0.25, 0.5, 0.25 ]

3

8

[ [ 4.34866056, 0, 2.6627866176911683e-16 ], [ -3.457120367839886e-16, 5.64590602, 3.457120367839886e-16 ], [ 0, 0, 6.71910095 ] ]

[ [ -2.5928402758799143e-16, 4.234429515, 1.926800968196465 ], [ -8.642800919599715e-17, 1.411476505, 4.792299981803535 ], [ 2.17433028, 1.411476505, 2.3857318233057643 ], [ 2.1743302799999995, 4.234429515, 4.333369126694237 ], [ -8.642800919599715e-17, 1.411476505, 1.1559692454151376 ], [ -2.5928402758799143e-16, 4.234429515, 5.563131704584863 ], [ 2.17433028, 0, 1.3313933088455841e-16 ], [ 2.17433028, 2.82295301, 3.059953492765527e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11629707239798638952911334005253689816514513093009406556368117668135779746236523586082511950341287104090213078255952310944773140934030998789390122079529531

1

VASP

PBE

null

{"alex_mp_file_key": "24409", "alex_mp_id": "alex<agm002337432>", "alex_mp_split": "val", "chemical_system": "Ga-Pd-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": -9.276331442601464e-06, "hhi_score": 5365.206337204244, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 92.5644073486328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmma", "hash": "9493605618782226295754534316749702558762881572351864268604387786325175537211005235584181221951259790038393875541779171166637864011564783346561647237450184", "id": "MD_9493605618782226295754534"}

MD_9493605618782226295754534

2025-07-10T13:10:13

7409177415909507016719484271856496233355024611536382163419566017734905766546191503778374537640307616996804459069937029733179371221091364906492942831043727

PO_7409177415909507016719484

null

[ "alex_mp_val_agm002337432" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

13115209916191672035435451583301000053030689385257739241478674192864610415453471182075089345842703130666176826469210623365302108793644075335010221484680940

CO_1311520991619167203543545

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

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647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

AsCl6LiRb2

A6B2CD

[ 37, 37, 3, 33, 17, 17, 17, 17, 17, 17 ]

[ "As", "Cl", "Li", "Rb" ]

[ 0.1, 0.6, 0.1, 0.2 ]

4

10

[ [ 2.123312166712214, 5.919812500316485, 3.5847005810065795 ], [ 4.165776368475321, -5.919812500316485, 0.06957064699952276 ], [ 0, 0, -7.23897181 ] ]

[ [ 4.1859883597125975, -1.4799531250791214, 0.03478532325293202 ], [ 2.103100175474937, 1.4799531250791218, -3.6194859052468287 ], [ 4.206200350949874, 2.959906250158242, -4.936593356319463e-10 ], [ 0, 0, 0 ], [ 5.2520352546766045, 1.4737135243075379, -1.7999069834576038 ], [ 3.160365447223143, 4.4460989760089475, 1.7999069824702856 ], [ 2.0541702880324078, 1.4455211276522808, -2.410864337162175e-10 ], [ 4.234918247155127, -1.4455211276522797, -3.5847005817528093 ], [ 3.1405264371614443, 4.474291372664205, -1.869645021090432 ], [ 5.271874264738305, 1.4455211276522808, 1.8696450201031138 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "58028", "alex_mp_id": "alex<agm004483897>", "alex_mp_split": "val", "chemical_system": "As-Cl-Li-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 3594.9966939926035, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 21.82564353942871, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "2067789949482465533843393182221439167884188145193500849229983990231054025496973813575589237854008706649271982067885057965036924182503408203436831267170191", "id": "MD_2067789949482465533843393"}

MD_2067789949482465533843393

2025-07-10T13:10:13

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PO_7804802085940669223568636

null

[ "alex_mp_val_agm004483897" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

573538241805482742261980781852540764451156151641943384630719464234483268261725625999065582096412526225880934164643310813200602760949874371609981664962393

CO_5735382418054827422619807

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

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4,345

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null

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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

La2Pb2Tm3

A3B2C2

[ 57, 57, 69, 69, 69, 82, 82 ]

[ "La", "Pb", "Tm" ]

[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]

3

7

[ [ 4.50198367, 0, 2.7566699456395773e-16 ], [ -2.2509918350371563, 5.7742199949260415, -2.4555929688404263 ], [ 0, 0, 8.77163753 ] ]

[ [ -1.044442519590279e-11, 1.623108526912132, 6.344890650746868 ], [ 2.2509918349732887, 4.15111146801391, -0.028846089587294538 ], [ 2.250991835, 0, 1.3783349728197886e-16 ], [ -2.8485507154026902e-11, 4.426772961540479, 3.0059787689049315 ], [ 2.25099183499133, 1.347447033385563, 3.310065792254642 ], [ 2.249776489172701e-8, 1.8887063056361444, 1.119099469050812 ], [ 2.250991812465079, 3.8855136892898976, 5.196945092108761 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "43460", "alex_mp_id": "alex<agm003311960>", "alex_mp_split": "val", "chemical_system": "La-Pb-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0008462020374472, "hhi_score": 2650.6973286382404, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.9476318359375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3568387350234266154766695390589122232806270640415550329822932838282315888578284960891349807316003505005619974180309438624850016291556336837337871765778146", "id": "MD_3568387350234266154766695"}

MD_3568387350234266154766695

2025-07-10T13:10:13

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PO_9825095226815591462034040

null

[ "alex_mp_val_agm003311960" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8336170403351616658691351339430408932846905230600834967019316671691586427255256579388331606190527983939134396554867931595918745980065776284914376186467630

CO_8336170403351616658691351

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

CuPd5Tl2

A5B2C

[ 81, 81, 29, 46, 46, 46, 46, 46 ]

[ "Cu", "Pd", "Tl" ]

[ 0.125, 0.625, 0.25 ]

3

8

[ [ 1.7936317438621554, 4.685932672452062, 2.696002709210576 ], [ 3.2238456946406338, -4.685932672452062, 0.30391509115537163 ], [ 0, 0, -5.69592051 ] ]

[ [ 2.5087387192513946, -4.440892098500626e-16, -4.195961609817026 ], [ 0.8968158719310777, 2.3429663362260307, -1.4999589003947118 ], [ 0, 0, 0 ], [ 0, 0, -2.847960255 ], [ 0.8968158719310777, 2.3429663362260307, -4.347919155394711 ], [ 2.5087387192513946, -4.440892098500626e-16, -1.348001354817026 ], [ 1.6119228473203169, -2.342966336226031, 0.15195754557768582 ], [ 1.6119228473203169, -2.342966336226031, -2.696002709422314 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "44705", "alex_mp_id": "alex<agm003470334>", "alex_mp_split": "val", "chemical_system": "Cu-Pd-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 3.1197733486606748e-06, "hhi_score": 6978.309411889099, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 126.71583557128906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "12908796615403487138102043640858028107922579579648589575141080811838621516915593057518606406579655715538163386186433837288797232885466665825676384356741417", "id": "MD_1290879661540348713810204"}

MD_1290879661540348713810204

2025-07-10T13:10:13

11883470430567124453051951504659292767306961951341714215920868751306069832055079625567360735954085241116259042890219111136418256549236931819478234738165040

PO_1188347043056712445305195

null

[ "alex_mp_val_agm003470334" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10508205898528897317494090869202681703305997117174865534664420325964496090414610419950516722842869814341073969951022634077871753529492797448999759956108702

CO_1050820589852889731749409

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

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647,222

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4,345

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null

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2025-07-10T09:12:15

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2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Cr2La2O6

CrLaO3

A3BC

[ 57, 57, 24, 24, 8, 8, 8, 8, 8, 8 ]

[ "Cr", "La", "O" ]

[ 0.2, 0.2, 0.6 ]

3

10

[ [ -1.5764316227194597, -4.57007700759355, -2.6730014512025573 ], [ -4.83432937608156, 0, -2.6730014512025573 ], [ 0, 0, -5.52409968 ] ]

[ [ -1.6026902497002549, -1.1425192518983875, -2.7175256456012784 ], [ -4.808070749100764, -3.4275577556951626, -8.152576936803836 ], [ 0, 0, 0 ], [ -3.2053804994005097, -2.285038503796775, -5.435051291202557 ], [ -4.57010249455306, -3.7613721755993224, -5.390527096803836 ], [ -4.372971275522849, -1.1425192518983875, -6.607822017727392 ], [ -2.275757977825876, -3.093743335791003, -7.024330404677722 ], [ -1.8406585042479595, -0.8087048319942279, -5.479575485601279 ], [ -4.135003020975144, -1.4763336718025473, -3.845772177727391 ], [ -2.037789723278171, -3.4275577556951626, -4.262280564677723 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "5901", "alex_mp_id": "mp-19357", "alex_mp_split": "val", "chemical_system": "Cr-La-O", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2795.2729590321496, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 155.8179168701172, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3c", "hash": "8832095767494624649019293434303718477857322514384167855922324265662626420496339191741833730316162850791917133838938158361432551497120656538601787564836586", "id": "MD_8832095767494624649019293"}

MD_8832095767494624649019293

2025-07-10T13:10:13

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PO_7995807133180328820297852

null

[ "alex_mp_val_mp-19357" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8313612782077678026026128644430475029361836654501028163374713999519974485178485317898429918086138776949210894211892395870880614023804037997880805213053062

CO_8313612782077678026026128

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

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null

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2025-07-10T09:12:15

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2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

H12Hg2K2P4

H6HgKP2

A6B2CD

[ 19, 19, 80, 80, 15, 15, 15, 15, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "H", "Hg", "K", "P" ]

[ 0.6, 0.1, 0.1, 0.2 ]

4

20

[ [ 6.243279716227009, 0, -0.0031680214438566737 ], [ 0.0036443264886236366, 7.2372159230393995, -0.055486472711975834 ], [ 0, 0, 7.23742954 ] ]

[ [ 4.683213872409911, 1.4975271070765672, 1.4837140134415578 ], [ 1.5637101703057221, 5.7396888159628325, 5.69506103240261 ], [ 4.684531762909338, 4.114707026893459, 4.080905720978792 ], [ 1.5623922798062941, 3.1225088961459404, 3.097869324865376 ], [ 1.5759110211663685, 6.398385977246562, 1.8533872593686087 ], [ 1.5499091230163693, 1.9031844219919245, 6.383197469163444 ], [ 4.671013021549263, 0.838829945792837, 5.3253877864755585 ], [ 4.697014919699263, 5.334031501047475, 0.7955775766807234 ], [ 4.704680131828666, 5.016434024085928, 6.615378152206773 ], [ 4.666117153271691, 6.6560278244760775, 4.963185463926839 ], [ 1.542243910886966, 2.220781898953471, 0.5633968936373935 ], [ 1.5808068894439415, 0.581188098563322, 2.2155895819173277 ], [ 5.753572965107464, 4.396739087877369, 1.1103802254458446 ], [ 3.614138166093023, 1.1469738094549133, 4.386241590207728 ], [ 0.49335107760816854, 2.8404768351620313, 6.068394820398323 ], [ 2.6327858766226093, 6.090242113584487, 2.7925334556364394 ], [ 3.64097251398776, 4.392726630625317, 1.100088011114076 ], [ 5.726730858915395, 1.1355791748448838, 4.38124438140184 ], [ 2.6059515287278723, 2.8444892924140825, 6.078687034730092 ], [ 0.5201931838002376, 6.101636748194516, 2.7975306644423283 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "64397", "alex_mp_id": "alex<agm004946728>", "alex_mp_split": "val", "chemical_system": "H-Hg-K-P", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001629092781082, "hhi_score": 4042.189406520892, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.64511013031006, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "1236166378128161146548280618671106799709929805639112759042376009185911872363453768928101651133664013587659122931857144957684374686425044050072002870926094", "id": "MD_1236166378128161146548280"}

MD_1236166378128161146548280

2025-07-10T13:10:13

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PO_1123288151707538096493892

null

[ "alex_mp_val_agm004946728" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

13108819763522838639605978396573495763207010973480534723352866322176334798834249276741473513207834348053038499101640700027917847664208790990952488924991513

CO_1310881976352283863960597

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

CrMo5W4

A5B4C

[ 24, 42, 42, 42, 42, 42, 74, 74, 74, 74 ]

[ "Cr", "Mo", "W" ]

[ 0.1, 0.5, 0.4 ]

3

10

[ [ 3.15889632, 0, 1.9342661335631767e-16 ], [ -1.9342661335631767e-16, 3.15889632, 1.9342661335631767e-16 ], [ 0, 0, 15.73845843 ] ]

[ [ 0, 0, 0 ], [ 1.57944816, 1.57944816, 1.4831924798277845 ], [ 1.57944816, 1.57944816, 4.67462118442017 ], [ 1.57944816, 1.57944816, 7.869229215 ], [ 1.57944816, 1.57944816, 11.06383724557983 ], [ 1.57944816, 1.57944816, 14.255265950172214 ], [ 0, 0, 3.0692261850359763 ], [ 0, 0, 6.265599283728731 ], [ 0, 0, 9.472859146271269 ], [ 0, 0, 12.669232244964023 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "31376", "alex_mp_id": "alex<agm003647881>", "alex_mp_split": "val", "chemical_system": "Cr-Mo-W", "dft_bulk_modulus": NaN, "dft_mag_density": 0.00010695315917, "hhi_score": 4670.386741360544, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 273.4094543457031, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "11429584320195427249015575302201863164639695120016103869969705229000486305594849668564645044264327707848992994369289439128986898197285534876147750942940540", "id": "MD_1142958432019542724901557"}

MD_1142958432019542724901557

2025-07-10T13:10:13

11737300767952179891610898268434567006661591781676886971842679418923565485583641742936322406111576582334748717456376838113991957089392409411458002533767577

PO_1173730076795217989161089

null

[ "alex_mp_val_agm003647881" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11274842778751096649804253663186979710604594084282184345835318346588887312093373320693202336509824682400063143685474747500128860433240278024887802165252823

CO_1127484277875109664980425

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

As2NiTa6

A6B2C

[ 73, 73, 73, 73, 73, 73, 28, 33, 33 ]

[ "As", "Ni", "Ta" ]

[ 0.2222222222222222, 0.1111111111111111, 0.6666666666666666 ]

3

9

[ [ 3.51476818, 0, 2.152174800690984e-16 ], [ -3.722599806666584e-16, 6.079466845883078, 3.5099818200000015 ], [ 3.722599806666584e-16, -6.079466845883078, 3.509981819999999 ] ]

[ [ 5.35207590199972e-34, -1.4124325513780183e-17, 1.744203191475139 ], [ -2.7976704485748384e-16, 4.5689425727037145, 2.6378802242624326 ], [ 2.7976704485748384e-16, -4.5689425727037145, 2.63788022426243 ], [ 1.7573840900000002, -2.4791639626885305, 1.431345981223442 ], [ 1.7573840899999997, 2.47916396268853, 1.4313459812234428 ], [ 1.75738409, -1.9243178012856227e-16, 4.157271677553116 ], [ 1.75738409, -2.9025865419055607e-50, 1.076087400345492e-16 ], [ 3.5147681800000004, -2.026488948627694, 3.5099818200000006 ], [ 3.5147681799999995, 2.026488948627692, 3.509981820000001 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8872541177780377977844091427089175935162943747407094334335061770336327651251342731970900568280742726245582306479885879710743285230914419298662496642195008

1

VASP

PBE

null

{"alex_mp_file_key": "53135", "alex_mp_id": "alex<agm002226695>", "alex_mp_split": "val", "chemical_system": "As-Ni-Ta", "dft_bulk_modulus": NaN, "dft_mag_density": -1.5833122456421986e-06, "hhi_score": 4557.721376613758, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 205.8105010986328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "4921762907853359654779218567693473012095179661799769591508478322207502984493546567226949488967829893753856770499171350781730117237101711844978096030382806", "id": "MD_4921762907853359654779218"}

MD_4921762907853359654779218

2025-07-10T13:10:13

12464620387666853636699692295761063704783311840713399175381304610174851409701917654376754918288354586252100175715507401250915075787715043166063610773808702

PO_1246462038766685363669969

null

[ "alex_mp_val_agm002226695" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5824249922067550506179952698609924835533604846127766205604726600076168859974236480696073231730650625633319207286904120839193435147578736255108515477082757

CO_5824249922067550506179952

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

LaPPrSb

ABCD

[ 57, 59, 51, 15 ]

[ "La", "P", "Pr", "Sb" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ -1.9201684257748417, -3.750877247400702, -1.2544751806764278 ], [ -4.213801954104025, 0, -1.2544751806764278 ], [ 0, 0, -7.70435126 ] ]

[ [ -0.045372672201444725, -0.027745051455160465, -7.551943737217438 ], [ -3.024644723315874, -1.8495477433948981, -5.248873184059564 ], [ -1.5278941202040015, -0.9342958861864725, -2.572130770528414 ], [ -4.603043992757277, -2.8147271525557493, -7.651356283308417 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5649329089369195634097736977060449246511115510352677031390227156146881448589704397824509022423751973008807774373131601092245820893621759005354589735405194

1

VASP

PBE

null

{"alex_mp_file_key": "49084", "alex_mp_id": "alex<agm005201290>", "alex_mp_split": "val", "chemical_system": "La-P-Pr-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 5.559298080698532e-05, "hhi_score": 3327.664394538393, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.06432723999024, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "8765270599994279470101326885838467706404051521090315487519895678218141177102710009079374388585151772965032487070667094507813562680949308304150010503219103", "id": "MD_8765270599994279470101326"}

MD_8765270599994279470101326

2025-07-10T13:10:13

2554316623082756068739903917418298015415233952272090360303436163394242167858716285142910203024682722982236791624069081240321908701119227157708701150318829

PO_2554316623082756068739903

null

[ "alex_mp_val_agm005201290" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2622566939371621387795147038006952037812303375071107311373877499681056193808466985050969120236186195599554510274239770218341440295398383586417029779923936

CO_2622566939371621387795147

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.018735457076551786, 0.01457614234373986, 0.008735796990831584, 0.018693740324031014, 0.0039553661649325885, 0.013761893137130691, 0.0037050656498079483, 0.009767900349493682, 0.024235888149661166, 0.0037946794144822025, 0.011886184338604064, 0.018461980587804492, 0.010699574489124288, 0.027709194063242598, 0.008054423366325619, 0.0030561383883736955, 0.012093223036299755, 0.01639313867575577, 0.01690764529017864, 0.015999147124170686, 0.001682575685004527, 0.029893915843404582, 0.006027298206797668, 0.01969648744943775, 0.00046042934263668415, 0.009906956191229594, 0.010732020852196001, 0.004791246280256234, 0.019024384214380845, 0.01641167945465389, 0.017471593981663168, 0.019373568883628803, 0.008462320502084293, 0.01370472573552815, 0.019934427445296977, 0.0204721100333425, 0.0024983699565218733, 0.012927558086715222, 0.006183349762523524, 0.002404120997123089, 0.008216655181684183, 0.01611348192737577, 0.0031596577372215405, 0.018803439932511566, 0.013607386646313011, 0.05946954831572474, 0.002998970986771154, 0.007260260003522748, 0.012073137192493456, 0.02117665963147112, 0.0187879892834298, 0.013927215082305608, 0.013482236388750691, 0.0014044640015327043, 0.01458077753846439, 0.006629873520986616, 0.029876920129414637, 0.00874352231537247, 0.012998631072491355, 0.02991863688193541, 0.009018543869027939, 0.015167902203571572, 0.01358884586741489, 0.011371677724181193, 0.0029572542342503807, 0.017017344898659192, 0.022080522602754542, 0.006194165216880761, 0.02245288324562515, 0.01631588543034693, 0.003970816814014357, 0.0015898717905139196, 0.015860091282434777, 0.001668670100830936, 0.01773734514586958, 0.006496997938883413 ]

CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

Ce3DyP8Tb4

A8B4C3D

[ 65, 65, 65, 65, 58, 58, 58, 66, 15, 15, 15, 15, 15, 15, 15, 15 ]

[ "Ce", "Dy", "P", "Tb" ]

[ 0.1875, 0.0625, 0.5, 0.25 ]

4

16

[ [ -2.3353329160727436, -6.610746968080936, -4.041965883698679 ], [ -7.011116551939792, 0, -4.041965883698679 ], [ 0, 0, -8.0927896 ] ]

[ [ -4.6732247340062685, -3.305373484040468, -8.088360683698681 ], [ -3.505558275969896, 0, -10.11377254184934 ], [ -1.1676664580363718, -3.305373484040468, -2.0209829418493395 ], [ 0, 0, -4.0463948 ], [ -3.505558275969896, 0, -6.067377741849338 ], [ -4.6732247340062685, -3.305373484040468, -12.13475548369868 ], [ -1.1676664580363718, -3.305373484040468, -6.06737774184934 ], [ 0, 0, 0 ], [ -7.013988233076125, -4.960996323219105, -8.083407414112822 ], [ -5.843458143111406, -1.6475166090314373, -10.113786473320886 ], [ -7.016173432961745, -4.962541915860243, -12.143507872031831 ], [ -3.49983278576791, -4.960996323219105, -10.113786473320886 ], [ -5.846616682244626, -1.6497506448618302, -6.062934894076472 ], [ -2.3302760350507894, -1.6482050522206932, -4.033213495365526 ], [ -3.5029913249011293, -4.963230359049499, -6.062934894076472 ], [ -2.33246123493641, -1.6497506448618302, -8.093313953284532 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11730912311582316674950139366941603001231026825200067034689092118457132027712348541098777899432823751708311409607403873398028967344836492017998443841751090

1

VASP

PBE

null

{"alex_mp_file_key": "33506", "alex_mp_id": "alex<agm004736977>", "alex_mp_split": "val", "chemical_system": "Ce-Dy-P-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0044073914385506, "hhi_score": 3437.97097694762, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 89.33419799804688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "13066741438555428174126496346692888459726023045628899481965379072484514488472833988353675605752195436850249654772883397815159433854556427190855510257123572", "id": "MD_1306674143855542817412649"}

MD_1306674143855542817412649

2025-07-10T13:10:13

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PO_3012015700621391147237297

null

[ "alex_mp_val_agm004736977" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12360238296118949814367029443086286885471008851085093878662604778273252347362486057580451238880845193630498140281835929268089772812000483980166935251124998

CO_1236023829611894981436702

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0

As4LaNdSm2

A4B2CD

[ 57, 60, 62, 62, 33, 33, 33, 33 ]

[ "As", "La", "Nd", "Sm" ]

[ 0.5, 0.125, 0.125, 0.25 ]

4

8

[ [ 4.28064903, 0, 2.621141566431361e-16 ], [ -4.2665475603031537e-16, 6.967800941910256, -2.4400518654517347 ], [ 0, 0, 7.3856711 ] ]

[ [ 0, 0, 0 ], [ 2.140324515, 0, 3.69283555 ], [ -2.1332737801515769e-16, 3.483900470955128, 2.4728096172741325 ], [ 2.140324515, 3.483900470955128, -1.2200259327258671 ], [ -1.0873043877817016e-16, 1.7757028206642524, 4.916367355497809 ], [ -3.179243172521452e-16, 5.192098121246003, 0.02925187905045645 ], [ 2.140324515, 1.7861205192085214, 1.2496298686482508 ], [ 2.1403245149999996, 5.181680422701735, 3.6959893659000143 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "25733", "alex_mp_id": "alex<agm004839034>", "alex_mp_split": "val", "chemical_system": "As-La-Nd-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -1.9065753360296e-08, "hhi_score": 3405.264646738517, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 62.957740783691406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "4670118587726323455704953057077491956090546124991015265791959970075274431628910369234330224890305259929438923686090502896215349544347113568558866395479876", "id": "MD_4670118587726323455704953"}

MD_4670118587726323455704953

2025-07-10T13:10:13

8441092753377130686513673403783617936396188768689844289824398552694727751306674075584271151515398792346260574653874300309981594482455342537799387510004766

PO_8441092753377130686513673

null

[ "alex_mp_val_agm004839034" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7949984348540242393743599739319130846266712918052250298515546523490665628962186467352755522780863865214934683376261946169116918357863713041860837401029223

CO_7949984348540242393743599

Alex_MP-20_validation

[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}

null

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DS_2dgg8tui3p9x_0

Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0