colabfit/Alex_MP-20_validation · Datasets at Hugging Face

H2Si2Sn2Ti8

HSiSnTi4

A4BCD

[ 22, 22, 22, 22, 22, 22, 22, 22, 14, 14, 50, 50, 1, 1 ]

[ "H", "Si", "Sn", "Ti" ]

[ 0.14285714285714285, 0.14285714285714285, 0.14285714285714285, 0.5714285714285714 ]

4

14

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[ true, true, true ]

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3

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1

VASP

PBE

null

{"alex_mp_file_key": "22447", "alex_mp_id": "alex<agm005056616>", "alex_mp_split": "val", "chemical_system": "H-Si-Sn-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0019930490711121, "hhi_score": 1550.1829195287107, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 118.80059051513672, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "11842122147054144846142437462696133704364236017457008436538416839291434819940055632065545022371515760875007221877024337851105616655054431314909965691670110", "id": "MD_1184212214705414484614243"}

MD_1184212214705414484614243

2025-07-10T13:00:49

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PO_1090800675484336301746515

null

[ "alex_mp_val_agm005056616" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

132939101758176886035467174467832454167957994659561841306489350723024498596880357159748364962731152913231279616624754818796066198609805052380104474222306

CO_1329391017581768860354671

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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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

AgAu2Nb

A2BC

[ 41, 47, 79, 79 ]

[ "Ag", "Au", "Nb" ]

[ 0.25, 0.5, 0.25 ]

3

4

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[ [ 1.46526046, 1.46526046, 4.156116525 ], [ 1.46526046, 1.46526046, 1.7944265322561786e-16 ], [ 0, 0, 6.190550526006989 ], [ 0, 0, 2.1216825239930097 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "56136", "alex_mp_id": "alex<agm001133281>", "alex_mp_split": "val", "chemical_system": "Ag-Au-Nb", "dft_bulk_modulus": NaN, "dft_mag_density": -2.8017064713116412e-08, "hhi_score": 2291.0830324889107, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 131.4129180908203, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "3243930790818935423329365053373751820959376884851542078030172131068458209351470532599918468044543222602740788090310204368115412347711151032731644974962189", "id": "MD_3243930790818935423329365"}

MD_3243930790818935423329365

2025-07-10T13:00:49

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PO_3454723314354639079819030

null

[ "alex_mp_val_agm001133281" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

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CO_1320930989494536333987234

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

Ag4Cd2LaLi

A4B2CD

[ 3, 57, 48, 48, 47, 47, 47, 47 ]

[ "Ag", "Cd", "La", "Li" ]

[ 0.5, 0.25, 0.125, 0.125 ]

4

8

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "44899", "alex_mp_id": "alex<agm004794031>", "alex_mp_split": "val", "chemical_system": "Ag-Cd-La-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 1.2227926806893318e-06, "hhi_score": 1690.5870919719664, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.97559356689453, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "12967555937195184526286230180175146677018899194306403966085400294584866693252336523579528632032149103592739688097585617229574870271496354578922252951958531", "id": "MD_1296755593719518452628623"}

MD_1296755593719518452628623

2025-07-10T13:00:49

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PO_4619737921866706081954630

null

[ "alex_mp_val_agm004794031" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

1391705020341330340583597985890414612649260370503634003384525870421712388809362415686079396414883258705155881623459043108268518937388657274096941831053112

CO_1391705020341330340583597

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

CaMn2O6Sr

A6B2CD

[ 38, 20, 25, 25, 8, 8, 8, 8, 8, 8 ]

[ "Ca", "Mn", "O", "Sr" ]

[ 0.1, 0.2, 0.6, 0.1 ]

4

10

[ [ 1.5178055044988488, -4.422228668609257, 2.6639115829741793 ], [ 4.675450774733556, 0, -2.6639115829741793 ], [ -1.5178055044988488, 4.422228668609257, 2.7710031970258204 ] ]

[ [ 0, 0, 0 ], [ 1.5788226351173538, 2.2111143343046287, 2.7710031970258204 ], [ 1.5483140698081013, -1.1055571671523141, 2.7174573899999994 ], [ 3.127136704925455, 1.1055571671523143, 0.05354580702581997 ], [ -0.7589027522494244, 2.2111143343046287, 4.10295898851291 ], [ 2.337725387366778, 2.30290107093916e-33, -1.3319557914870896 ], [ 0.18562296662206476, 0.25996181784136246, 2.5229530771143542 ], [ 1.462159483551945, 2.047729568357024, 0.36908199755116006 ], [ 5.103428762706984, -2.047729568357023, 1.3249856596930627 ], [ 2.5996903365861193, -0.25996181784136246, 1.3249856596930627 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12468739076461036137708466891578813965673880478468590658823736671752727095739387693907601286184797933103981847752443929199890510904646216122559162881039442

1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "3346", "alex_mp_id": "mp-1218366", "alex_mp_split": "val", "chemical_system": "Ca-Mn-O-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 3.159155148866932e-08, "hhi_score": 1705.043398773075, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 150.31057739257812, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-42m", "hash": "11806860009507443670312543105840980793233424759094425771350938781710080733052638354622412084558942600586989882942829730711815844789585774460334783698214066", "id": "MD_1180686000950744367031254"}

MD_1180686000950744367031254

2025-07-10T13:00:49

729798438272385689783678067023411038460036126777732521846238230978449672166756389791589616784793015236960738742795517585727803355354691109279297230186587

PO_7297984382723856897836780

null

[ "alex_mp_val_mp-1218366" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

5439189133872169876336960790033971158221546779077679189656647389822227267509440763476439014594137304656842170284185484542621884778174759806056219633915512

CO_5439189133872169876336960

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

AuLaTm2

A2BC

[ 57, 69, 69, 79 ]

[ "Au", "La", "Tm" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 3.62403146, 0, 2.2190792637491545e-16 ], [ -2.2190792637491545e-16, 3.62403146, 2.2190792637491545e-16 ], [ 0, 0, 8.77486424 ] ]

[ [ 1.81201573, 1.81201573, 4.38743212 ], [ 0, 0, 7.0640818715585665 ], [ 0, 0, 1.7107823684414325 ], [ 1.81201573, 1.81201573, 2.2190792637491545e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3140893608228175412047671030235431155367400639318736958451720418779856404290913548850947646072019746897041361511270925676655392785602309400494925363068055

1

VASP

PBE

null

{"alex_mp_file_key": "34299", "alex_mp_id": "alex<agm001141290>", "alex_mp_split": "val", "chemical_system": "Au-La-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000835612868277, "hhi_score": 2486.0695326002383, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 54.00886154174805, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "12686229897961241832027246078956794572933428648835080397254017404289447769630187593487163256746257908194499884876879958017672995322832578817324015976352843", "id": "MD_1268622989796124183202724"}

MD_1268622989796124183202724

2025-07-10T13:00:49

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PO_4421330549205541053969597

null

[ "alex_mp_val_agm001141290" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

1236759815932154163685512685292765357980390685150202051104810618421410192195708770001915908842956969468048485944915213773916975643307100331356308530752056

CO_1236759815932154163685512

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

Nd2SrZn

A2BC

[ 38, 60, 60, 30 ]

[ "Nd", "Sr", "Zn" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 3.81044025, 0, 2.3332217277523704e-16 ], [ -2.3332217277523704e-16, 3.81044025, 2.3332217277523704e-16 ], [ 0, 0, 9.36904676 ] ]

[ [ 1.9052201249999998, 1.905220125, 4.68452338 ], [ 0, 0, 7.7000376496980625 ], [ 0, 0, 1.6690091103019375 ], [ 1.9052201249999998, 1.905220125, 2.3332217277523704e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6702773528369512740056937630866229986390964345595841789730397759108795554169118282716408750136563989347077460215465324640199300986141161448638898012130083

1

VASP

PBE

null

{"alex_mp_file_key": "31161", "alex_mp_id": "alex<agm001139410>", "alex_mp_split": "val", "chemical_system": "Nd-Sr-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.004253059749358, "hhi_score": 2902.377732931986, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.58885192871094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "9265179687251529058981051769904211728792555949115258075831322354409196494726277399106569718280165268390086472180729590035087304838985828841654026097143330", "id": "MD_9265179687251529058981051"}

MD_9265179687251529058981051

2025-07-10T13:00:48

6882325943506028783926245444804096518262583650923217576747925305948743322987943394458143092534422892593414081227179137115921451371140115467356864897530830

PO_6882325943506028783926245

null

[ "alex_mp_val_agm001139410" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

9714440258990825005199676284991592179366941414317069386530378304915067996627307167242267148323117749933072744303726884243763633616853091148669219992214694

CO_9714440258990825005199676

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

Ag2Al2MgPr

A2B2CD

[ 59, 12, 13, 13, 47, 47 ]

[ "Ag", "Al", "Mg", "Pr" ]

[ 0.3333333333333333, 0.3333333333333333, 0.16666666666666666, 0.16666666666666666 ]

4

6

[ [ -2.2739008450000004, -3.938511794913803, -5.569450782815424e-16 ], [ -2.2739008449999996, 3.938511794913803, 2.784725391407712e-16 ], [ 0, 0, -7.12556569 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -3.562782845 ], [ -2.2739008450000004, -1.312837264971268, -5.135765009642311 ], [ -2.273900845, 1.312837264971268, -1.9898006803576898 ], [ -2.2739008450000004, -1.312837264971268, -2.217233987261511 ], [ -2.273900845, 1.312837264971268, -4.908331702738489 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "44370", "alex_mp_id": "alex<agm004744624>", "alex_mp_split": "val", "chemical_system": "Ag-Al-Mg-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": -6.033060886996588e-08, "hhi_score": 1850.857223463508, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 70.39968872070312, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "11746258556739327923560138888997448559100052679542006005502952020998316396389892742799404194956700411822775884035796574643500201415105775692731565558778948", "id": "MD_1174625855673932792356013"}

MD_1174625855673932792356013

2025-07-10T13:00:48

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PO_5802304121516413781680617

null

[ "alex_mp_val_agm004744624" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

4722605741843617780880570608479639929811324945338400921667083202774924754834119646936618470906571942816273951720115638014390262240066905255468628112682543

CO_4722605741843617780880570

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 ] ]

[ 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

Dy3Rb4ScTe8

A8B4C3D

[ 37, 37, 37, 37, 66, 66, 66, 21, 52, 52, 52, 52, 52, 52, 52, 52 ]

[ "Dy", "Rb", "Sc", "Te" ]

[ 0.1875, 0.25, 0.0625, 0.5 ]

4

16

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "37894", "alex_mp_id": "alex<agm004731052>", "alex_mp_split": "val", "chemical_system": "Dy-Rb-Sc-Te", "dft_bulk_modulus": NaN, "dft_mag_density": -8.79669182536911e-07, "hhi_score": 4625.915986578952, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 24.74273681640625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "13093214634618837494523575845555749889390717990126694830069413647426845219025072855929997092646276868242952173701379445905914588170937465662815630125145438", "id": "MD_1309321463461883749452357"}

MD_1309321463461883749452357

2025-07-10T13:00:49

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PO_3771036287982202085391011

null

[ "alex_mp_val_agm004731052" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

5544285844770272245813915355136598292421894348470165946757856229356567782450862795717852518108643894002714266498756262298611047766013847799652495987085554

CO_5544285844770272245813915

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

[ [ 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

HLi3Tl

A3BC

[ 3, 3, 3, 81, 1 ]

[ "H", "Li", "Tl" ]

[ 0.2, 0.6, 0.2 ]

3

5

[ [ 4.17509673, 0, 2.556509423262541e-16 ], [ -2.556509423262541e-16, 4.17509673, 2.556509423262541e-16 ], [ 0, 0, 4.17509673 ] ]

[ [ -1.2782547116312704e-16, 2.087548365, 1.2782547116312704e-16 ], [ 0, 0, 2.087548365 ], [ 2.087548365, 0, 1.2782547116312704e-16 ], [ 2.087548365, 2.087548365, 2.0875483650000004 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "16632", "alex_mp_id": "alex<agm002488474>", "alex_mp_split": "val", "chemical_system": "H-Li-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 1.189921376625713e-06, "hhi_score": 6287.337654408425, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.59627532958984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pm-3m", "hash": "11848956305504193979784855545447309268927790188702901380078396811733936667885399140362414514093663355952168667969724673048187306307566162561544185446848291", "id": "MD_1184895630550419397978485"}

MD_1184895630550419397978485

2025-07-10T13:00:49

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PO_1279460219108651765373163

null

[ "alex_mp_val_agm002488474" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

155500333241804370717496014820733405062920287005578270658528695555031322984783854875425437001556605260150356511616303961189162953496146671645293482926625

CO_1555003332418043707174960

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

Ho6La2Nd6

Ho3LaNd3

A3B3C

[ 57, 57, 60, 60, 60, 60, 60, 60, 67, 67, 67, 67, 67, 67 ]

[ "Ho", "La", "Nd" ]

[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]

3

14

[ [ 5.85779187, 0, 3.586863031833444e-16 ], [ -5.123326055555841e-16, 8.367026409774475, 4.830704950000002 ], [ 5.123326055555841e-16, -8.367026409774475, 4.8307049499999986 ] ]

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "26981", "alex_mp_id": "alex<agm003542148>", "alex_mp_split": "val", "chemical_system": "Ho-La-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004221630748834, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.41260528564453, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/m", "hash": "3400278923268177596822585134851107034952343971531081252548651127555487321816498551677574756692732672090102940032475121664722873984915089939942503240005375", "id": "MD_3400278923268177596822585"}

MD_3400278923268177596822585

2025-07-10T13:00:49

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PO_1187686430279208679832835

null

[ "alex_mp_val_agm003542148" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

2325175137254266628350894042259189142544662902801400828543417005980335229790718872219593292563202228444395825089371107688655760217917882626856394660651088

CO_2325175137254266628350894

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

Ag5Al2Au5

A5B5C2

[ 13, 13, 47, 47, 47, 47, 47, 79, 79, 79, 79, 79 ]

[ "Ag", "Al", "Au" ]

[ 0.4166666666666667, 0.16666666666666666, 0.4166666666666667 ]

3

12

[ [ 4.384061052147705, 0, 1.4201082507847347 ], [ 1.503206114901147, 6.476568709846181, 2.8365457278990336 ], [ 0, 0, 7.47714082 ] ]

[ [ 0.9924997690081669, 1.2929313361693193, 4.41316334998126 ], [ 4.894767398040685, 5.183637373676862, 7.3206314487025095 ], [ 2.943633583524426, 3.2382843549230906, 5.866897399341884 ], [ 2.7050361552108417, 0.4954082196153509, 6.603478984357922 ], [ 3.9323259474186423, 4.20785959175611, 2.8146738899832147 ], [ 1.9549412196302092, 2.2687091180900714, 8.919120908700553 ], [ 3.182231011838011, 5.98116049023083, 5.130315814325845 ], [ 1.2136320829631577, 3.8603160341503315, 3.7304987965635803 ], [ 3.604445887643793, 1.317568721667071, 3.8268829318139375 ], [ 2.282821279405059, 5.158999988179111, 7.90691186686983 ], [ 4.673635084085694, 2.6162526756958497, 8.003296002120187 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "21879", "alex_mp_id": "alex<agm003374272>", "alex_mp_split": "val", "chemical_system": "Ag-Al-Au", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0003463786696307, "hhi_score": 1136.7032207188035, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 93.93768310546876, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9746838952691835860622758168050407716590730392349092380539962270108744298255859960292694058316882697175959317665468714943294775831887868671098964942375918", "id": "MD_9746838952691835860622758"}

MD_9746838952691835860622758

2025-07-10T13:00:48

2812134365728649922143675617302669409393416422964774064838510846891837454658830722522034007034643442544181445146725840012665318451926330501902599744361338

PO_2812134365728649922143675

null

[ "alex_mp_val_agm003374272" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

1786322936057498095833045036783175044834524482213313623648388022451874578584447623600042935283530950185077337565296673522658515974657262415664241436756920

CO_1786322936057498095833045

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

HgNa3

A3B

[ 11, 11, 11, 80 ]

[ "Hg", "Na" ]

[ 0.25, 0.75 ]

2

4

[ [ 4.8801234, 0, 2.988213750627049e-16 ], [ -2.996881678206734e-16, 4.8942792, 2.996881678206734e-16 ], [ 0, 0, 4.8942792 ] ]

[ [ -1.498440839103367e-16, 2.4471396, 1.498440839103367e-16 ], [ 2.4400617, 0, 1.4941068753135246e-16 ], [ 0, 0, 2.4471396 ], [ 2.4400617, 2.4471396, 2.4471396000000003 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1275451588533976224187436514878430240724531062994571881133930657190304439951362599763149494328885573182691799200138054347825574458452856209314323855937159

1

VASP

PBE

null

{"alex_mp_file_key": "5066", "alex_mp_id": "alex<agm003296057>", "alex_mp_split": "val", "chemical_system": "Hg-Na", "dft_bulk_modulus": NaN, "dft_mag_density": -3.6881715556159455e-08, "hhi_score": 2434.765318174665, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 17.499807357788086, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pm-3m", "hash": "10630217218134408871789309268755868920883306269865622519647480103314153017378718656324806512763133402377001276669743370154029065841942155168758126056664403", "id": "MD_1063021721813440887178930"}

MD_1063021721813440887178930

2025-07-10T13:00:48

13025296349991476271857056341515449615122702494108417038257944710363036508898045678044764084624097028376076541102602232176942124829964887929918538054570027

PO_1302529634999147627185705

null

[ "alex_mp_val_agm003296057" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

625240905056675987909369671091466324530842934460514113022472468647347505769262327710804481483430592782482370106786104450416417927441476414223104899855193

CO_6252409050566759879093696

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

Ba2EuHfO6

A6B2CD

[ 56, 56, 63, 72, 8, 8, 8, 8, 8, 8 ]

[ "Ba", "Eu", "Hf", "O" ]

[ 0.2, 0.1, 0.1, 0.6 ]

4

10

[ [ 1.7226448654205988, -4.991953732171246, 3.0161208877586048 ], [ 5.280824499687372, 0, -3.0161208877586048 ], [ -1.7226448654205988, 4.991953732171246, 3.114948452241395 ] ]

[ [ 1.7508673412769924, -1.2479884330428113, 3.06553467 ], [ 3.529957158410379, 1.247988433042812, 0.049413782241395934 ], [ 0, 0, 0 ], [ 1.7790898171333867, 2.4959768660856225, 3.114948452241395 ], [ 2.938473112839231, 3.472186864501715, 1.6705442651793392 ], [ 0.25829852272262593, 3.9103868529734096, 2.850189560401626 ], [ 5.022525976964746, -3.91038685297341, 0.264758891839769 ], [ 2.342351386848141, -3.4721868645017158, 1.4444041870620556 ], [ 0.9257381424977132, 1.2987657876938603, 1.620843740649592 ], [ 4.355086357189659, -1.2987657876938605, 1.4941047115918036 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2761121355014316271479114847689483679946712358519093524410634744417932898310172340679482623156968828911700469222347447978618284026422137906815901059425832

1

VASP

PBE

null

{"alex_mp_file_key": "52897", "alex_mp_id": "alex<agm002303266>", "alex_mp_split": "val", "chemical_system": "Ba-Eu-Hf-O", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0307415664739895, "hhi_score": 2303.315740137988, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 121.4544677734375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/m", "hash": "4183950951480799264102232714092351660444575926956006271834190899801305121751289178059215581881016233423661151338365852918333349589557650154027956254309882", "id": "MD_4183950951480799264102232"}

MD_4183950951480799264102232

2025-07-10T13:00:48

9783533263995693078183390125667309858518332675743965925349252783627501041390035605474304544703721566970292610359358016755003367023732290739431290906570848

PO_9783533263995693078183390

null

[ "alex_mp_val_agm002303266" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

1681377483209918651969206662336107058400216240405333181422741747037011696263926849112721929533250528078603585104933982794463542023920531830222557169439542

CO_1681377483209918651969206

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

LaMgScZn

ABCD

[ 57, 12, 21, 30 ]

[ "La", "Mg", "Sc", "Zn" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 3.53713068, 0, 2.1658678827139505e-16 ], [ -2.1658678827139505e-16, 3.53713068, 2.1658678827139505e-16 ], [ 0, 0, 7.91857486 ] ]

[ [ 1.76856534, 1.76856534, 6.3178728028388305 ], [ 0, 0, 0.8529146868727617 ], [ 1.76856534, 1.76856534, 2.786671606716788 ], [ 0, 0, 4.174821535399368 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9305689148090742126183619062861885092113161530478275008497931445374693334277274493610283573374186814438259254001145382782770721801514912247219002985167145

1

VASP

PBE

null

{"alex_mp_file_key": "54958", "alex_mp_id": "alex<agm005194900>", "alex_mp_split": "val", "chemical_system": "La-Mg-Sc-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0025207462629992, "hhi_score": 2812.161516053371, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.440277099609375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4mm", "hash": "2336897519153141908606637145959594849695038187934544783529100042005067673425684288736451702386582394798183136778726703929208223172322408292306648034703286", "id": "MD_2336897519153141908606637"}

MD_2336897519153141908606637

2025-07-10T13:00:49

5049836901729156577448818023877342413913754779928326032387853902159760058182588095401201804874944982896433778582347308477190606561112651851160725121905402

PO_5049836901729156577448818

null

[ "alex_mp_val_agm005194900" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

8289730572974204407022610173804512123576980633064597162865837619036067277960194647217260772850542886774616084344306735211660450244572218124812064919101339

CO_8289730572974204407022610

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

EuLaMgZn

ABCD

[ 57, 63, 12, 30 ]

[ "Eu", "La", "Mg", "Zn" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 1.603083609248907, 4.53420516363563, 2.7766222600000003 ], [ 1.603083609248907, 4.53420516363563, -2.7766222599999995 ], [ -3.2061672184978134, 4.53420516363563, 0 ] ]

[ [ 2.220446049250313e-16, 10.201961618180169, 7.771561172376096e-16 ], [ 1.0449790407424805e-15, 3.400653872726722, -8.622239144884241e-17 ], [ 8.000452765275294e-16, 6.801307745453446, 1.358222134761889e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1271870312542045228288950570141686943765678910468145948903419842047150593239714279623594694049950979953249937215984190951208331103226025647150911158689679

1

VASP

PBE

null

{"alex_mp_file_key": "54901", "alex_mp_id": "alex<agm001370064>", "alex_mp_split": "val", "chemical_system": "Eu-La-Mg-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0610563700320413, "hhi_score": 2727.719511832713, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.86278533935547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "8910116935832504157318960696404697435887697108398440925656510244388317151619350475727263762170018152483051187714657087703361483982288305061406383796811122", "id": "MD_8910116935832504157318960"}

MD_8910116935832504157318960

2025-07-10T13:00:49

3685727542409626244672633263249606796162989586998437078621747646778866407386213328609325760293175729133655203240377420166230487022343937461797450284357152

PO_3685727542409626244672633

null

[ "alex_mp_val_agm001370064" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

11892283901872406700713515507679571632191022846064642676563954823267542958700867566601104553134019940391696337087354306199156596620016558083626525573703742

CO_1189228390187240670071351

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

Hg4Ho2LiTb

A4B2CD

[ 3, 65, 67, 67, 80, 80, 80, 80 ]

[ "Hg", "Ho", "Li", "Tb" ]

[ 0.5, 0.25, 0.125, 0.125 ]

4

8

[ [ -2.247741481551645, -4.39356890341166, -1.473047349572818 ], [ -4.935158505753784, 0, -1.473047349572818 ], [ 0, 0, -9.00366779 ] ]

[ [ -3.5914499936527147, -2.19678445170583, -5.974881244572818 ], [ 0, 0, 0 ], [ -5.421107010019102, -3.3159318970584617, -8.84863923829811 ], [ -1.7617929772863268, -1.0776370063531986, -3.101123250847525 ], [ -2.7214289183933316, -1.6646181193988194, -8.889717647914452 ], [ -6.281414936941653, -3.842156981880145, -5.966344938392405 ], [ -0.9014850503637762, -0.5514119215315154, -5.983417550753233 ], [ -4.461471068912099, -2.7289507840128406, -3.060044841231183 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2836390562148265641298750287390407408589107721161487409395562879720154065586063140549681695258741249836284897925560486271812810317821766473791238150414815

1

VASP

PBE

null

{"alex_mp_file_key": "37390", "alex_mp_id": "alex<agm004805997>", "alex_mp_split": "val", "chemical_system": "Hg-Ho-Li-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 2.3869752030785e-07, "hhi_score": 3105.88180919986, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.08430099487305, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "4038187878298167066818441608086456660884813908967076199078417258354401239595635400474679464920624116368358534488005515821588993478674454116573473707608199", "id": "MD_4038187878298167066818441"}

MD_4038187878298167066818441

2025-07-10T13:00:48

11670793171876151270594839658246308732968636778924574647747066004771450702807345211716503735812934865463301393428831299466725163941371764230797085441792348

PO_1167079317187615127059483

null

[ "alex_mp_val_agm004805997" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

10725536049170827810318725465533795998641270354103241136665121441939418174036757955097220348585966711256146956827191586926659746754821994834167523022606961

CO_1072553604917082781031872

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

Ag2DyLi

A2BC

[ 3, 66, 47, 47 ]

[ "Ag", "Dy", "Li" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 3.54275389, 0, 2.1693111057776674e-16 ], [ -3.0276916118019793e-16, 4.94459564, 3.0276916118019793e-16 ], [ 0, 0, 4.94459564 ] ]

[ [ 1.7713769449999999, 2.47229782, 2.4722978200000005 ], [ 1.771376945, 0, 1.0846555528888337e-16 ], [ -1.5138458059009896e-16, 2.47229782, 1.5138458059009896e-16 ], [ 0, 0, 2.47229782 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "32620", "alex_mp_id": "alex<agm001211284>", "alex_mp_split": "val", "chemical_system": "Ag-Dy-Li", "dft_bulk_modulus": NaN, "dft_mag_density": -2.044636052145117e-06, "hhi_score": 2167.658746333507, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.43912124633789, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "5848692251766293782372057954694437790399795302898000427973558964579562603861492164425948005816826545237945539827011382973406418080150284572036197146583270", "id": "MD_5848692251766293782372057"}

MD_5848692251766293782372057

2025-07-10T13:00:49

13107152691874273847752280012772081802436557593462023003644055999644582355001495318966780004862178052619058159653045371365493028786211391667160753440194225

PO_1310715269187427384775228

null

[ "alex_mp_val_agm001211284" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

7812687815099981426254130683932054110571436420413911843487078922035039987687769993857610000428066264310216863590663777889715009934949026647997357063237292

CO_7812687815099981426254130

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

GaHg2Tb4Tl

A4B2CD

[ 65, 65, 65, 65, 81, 31, 80, 80 ]

[ "Ga", "Hg", "Tb", "Tl" ]

[ 0.125, 0.25, 0.5, 0.125 ]

4

8

[ [ -2.2943698687194414, -4.500220988437828, -1.5286589813413425 ], [ -5.051348536704235, 0, -1.5286589813413425 ], [ 0, 0, -9.11024652 ] ]

[ [ -2.7894252768257988, -1.7088907420112907, -9.003028839653483 ], [ -6.394998800801717, -3.9177798870092624, -6.198905552915479 ], [ -0.9507196046219588, -0.582441101428566, -5.968658929767208 ], [ -4.556293128597877, -2.7913302464265377, -3.1645356430292026 ], [ 0, 0, 0 ], [ -3.6728592027118383, -2.250110494218914, -6.083782241341343 ], [ -5.495970428941251, -3.367006480658654, -9.169683108344143 ], [ -1.8497479764824247, -1.133214507779174, -2.997881374338542 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2618278377940240297913501476315367198976545472893160868402172418982847382679479815096319053850878895761792256727790375262617107291983897438927969090310135

1

VASP

PBE

null

{"alex_mp_file_key": "43067", "alex_mp_id": "alex<agm004801684>", "alex_mp_split": "val", "chemical_system": "Ga-Hg-Tb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0011589838735193, "hhi_score": 3566.240545201149, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.77699279785156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11710169539555631341018885409756973728608197310324813710834423565519798636642708506337957529458481145048649512959621533148173875346046497742537848976243288", "id": "MD_1171016953955563134101888"}

MD_1171016953955563134101888

2025-07-10T13:00:49

2175274674901407363938696801063910499104343255695326642793837267023697511992230443225285050840643028120091192034896286890846763855131651587484900041301248

PO_2175274674901407363938696

null

[ "alex_mp_val_agm004801684" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

10696751041524427409330822347801801720724480587664678582281728809277855470388918132657277966037195187403794201233876267210419185420739296647252112706004612

CO_1069675104152442740933082

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

AgBa3Sr

A3BC

[ 56, 56, 56, 38, 47 ]

[ "Ag", "Ba", "Sr" ]

[ 0.2, 0.6, 0.2 ]

3

5

[ [ 6.60998682, 0, 4.0474496007595955e-16 ], [ -4.0474496007595955e-16, 6.60998682, 4.0474496007595955e-16 ], [ 0, 0, 6.60998682 ] ]

[ [ -2.0237248003797978e-16, 3.30499341, 2.0237248003797978e-16 ], [ 0, 0, 3.30499341 ], [ 3.30499341, 0, 2.0237248003797978e-16 ], [ 3.30499341, 3.30499341, 3.3049934100000002 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12481268869656448669692377939848880355569661498890663049345356917989881683524016913306742706544256418484085284341594465931298964206350324659526533770632684

1

VASP

PBE

null

{"alex_mp_file_key": "4586", "alex_mp_id": "alex<agm002607293>", "alex_mp_split": "val", "chemical_system": "Ag-Ba-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 3.150936207826381e-07, "hhi_score": 2241.153592643051, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.361257553100586, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pm-3m", "hash": "9811013767398033531338010482061553188521814093765413027419241397596743377399000568490861320225544695928347286574932947337638929239601663437128109117789525", "id": "MD_9811013767398033531338010"}

MD_9811013767398033531338010

2025-07-10T13:00:49

7084286421952393357459105906017502665118819917391172393822846374046529912261421694806300049498189942698919215611271780095471692749546953135772532645060079

PO_7084286421952393357459105

null

[ "alex_mp_val_agm002607293" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

1662838264167572528164823039413117615007801429684614649965986151532717293344185963307707097028474662194891938460352835529164194168348891745368737330648469

CO_1662838264167572528164823

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

[ 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

Cu2HfLi2Se4

A4B2C2D

[ 3, 3, 72, 29, 29, 34, 34, 34, 34 ]

[ "Cu", "Hf", "Li", "Se" ]

[ 0.2222222222222222, 0.1111111111111111, 0.2222222222222222, 0.4444444444444444 ]

4

9

[ [ 3.691554688628641, 0, -0.9845109747622869 ], [ 0.9395702809086718, -6.417133577938257, 3.5230435868142638 ], [ -3.691554688628641, 0, -6.4287318752377125 ] ]

[ [ -0.06756729983686598, -3.385230412198433, -0.25335256839945136 ], [ 1.0071375807455376, -3.0319031657398234, -3.6368466947862848 ], [ 0, 0, 0 ], [ 2.1002851926226835, -6.306277723722045, 0.462055424289943 ], [ -1.1607149117140112, -0.11085585421621216, -4.352254687475678 ], [ -0.5991321976911766, -1.4408524140636538, -2.2465256959606608 ], [ 1.5387024785998487, -4.976281163874602, -1.643673567225076 ], [ -1.126447193465604, -4.711571836931217, -4.223763475626332 ], [ 2.066017474374276, -1.705561741007039, 0.3335642124405947 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "13413", "alex_mp_id": "alex<agm004563217>", "alex_mp_split": "val", "chemical_system": "Cu-Hf-Li-Se", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2066.9040333446665, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.15816879272461, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "12221095674664980523578703076216787435725483460907086442182214494154762884192426493028124111529380570634045544300468240870436365523855378614712221526249959", "id": "MD_1222109567466498052357870"}

MD_1222109567466498052357870

2025-07-10T13:00:49

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PO_9302413519320405301169156

null

[ "alex_mp_val_agm004563217" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

8635147704568904877474206567506817821577615246902062926410918212063219337099411075354597522747454522645387695331499680773781531330482092314232295699288278

CO_8635147704568904877474206

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

[ [ 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

Ag8Cd6Sn

A8B6C

[ 48, 48, 48, 48, 48, 48, 47, 47, 47, 47, 47, 47, 47, 47, 50 ]

[ "Ag", "Cd", "Sn" ]

[ 0.5333333333333333, 0.4, 0.06666666666666667 ]

3

15

[ [ -2.1452672180430143, -6.305144205771786, -3.5965577580271817 ], [ -6.660106222305132, 0, -3.5965577580271817 ], [ 0, 0, -7.56916393 ] ]

[ [ -2.299863060410102, -3.8112237969443066, -6.0332605355510545 ], [ -3.839315938393082, -3.5415941410094365, -9.871871125300444 ], [ -5.56312820082853, -5.355478454793091, -8.068923756633563 ], [ -3.2422452395196157, -0.9496657509786943, -6.693355689420799 ], [ -4.966057501955064, -2.7635500647623483, -4.890408320753919 ], [ -6.505510379938043, -2.493920408827479, -8.729018910503306 ], [ -2.610217523826963, -5.556604232166859, -8.421535829718016 ], [ -1.5575693721753874, -2.25395872623268, -8.463979338437845 ], [ -4.294318294574469, -5.623864231879046, -5.392242577673649 ], [ -6.54368456667731, -4.685647361749192, -10.970539845304305 ], [ -2.261688873670837, -1.6194968440225939, -3.791739600750056 ], [ -4.5110551457736765, -0.6812799738927401, -9.370036868380714 ], [ -7.2478040681727585, -4.051185479539106, -6.298300107616517 ], [ -6.195155916521184, -0.748539973604927, -6.340743616336348 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "7971", "alex_mp_id": "alex<agm003697043>", "alex_mp_split": "val", "chemical_system": "Ag-Cd-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0002774567223347, "hhi_score": 1373.6102711298493, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 42.062538146972656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "4969123526126798328438528892643904197850591392180361705971454000254236840792748793725314072340133338059352895752060625810216720346141115397239039594314038", "id": "MD_4969123526126798328438528"}

MD_4969123526126798328438528

2025-07-10T13:00:49

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PO_3996397734782275533697429

null

[ "alex_mp_val_agm003697043" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:00:44

7751179378515505201447446380441292095904398280359266184956353439444665318462653016789259462285779064513818290841318173692018350319154906092555181501292738

CO_7751179378515505201447446

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 ] ]

[ 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