colabfit/Alex_MP-20_validation · Datasets at Hugging Face

Cd3In3Sc3

CdInSc

ABC

[ 21, 21, 21, 48, 48, 48, 49, 49, 49 ]

[ "Cd", "In", "Sc" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

9

[ [ 4.48647834, 0, 2.747175669262465e-16 ], [ -3.8901462322172375e-16, 6.353090923727084, 3.6679587550000012 ], [ 3.8901462322172375e-16, -6.353090923727084, 3.6679587549999986 ] ]

[ [ 5.761736084726485e-33, 1.79233945653124e-16, 3.214320361375795 ], [ 2.1856319399150058e-16, -3.5694078348740677, 2.060798574312102 ], [ 4.48647834, 3.5694078348740685, 2.060798574312104 ], [ 2.2432391699999994, -1.5783943733853765, 0.9112864163614383 ], [ 2.24323917, 1.5783943733853771, 0.9112864163614387 ], [ 2.24323917, -1.5380075178572995e-16, 5.513344677277123 ], [ 2.24323917, -2.117696974575695, 3.667958755 ], [ 2.2432391699999994, 2.1176969745756944, 3.6679587550000003 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "39182", "alex_mp_id": "alex<agm002313909>", "alex_mp_split": "val", "chemical_system": "Cd-In-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": -1.6652662531700423e-06, "hhi_score": 2123.8205297727886, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 56.05427169799805, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "8139244043248711504952962464408821534586863584652482003237760328587002328156513678080541686539670508903952541897725902535924171462420367749898318585645105", "id": "MD_8139244043248711504952962"}

MD_8139244043248711504952962

2025-07-10T13:10:13

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PO_6398850514121359210307922

null

[ "alex_mp_val_agm002313909" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4113848411488838503760491971209793075206334027789767961818712471491492062532978038978071948955145346996035765619601030519855283728774283133535550717631621

CO_4113848411488838503760491

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

Ce2HgIn

A2BC

[ 58, 58, 49, 80 ]

[ "Ce", "Hg", "In" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 1.563309415155435, 4.421706754196734, 2.7077313350000005 ], [ 1.563309415155435, 4.421706754196734, -2.7077313349999996 ], [ -3.1266188303108695, 4.421706754196734, 0 ] ]

[ [ 1.1102230246251565e-16, 3.3162800656475504, 2.6457642010591087e-15 ], [ 4.440892098500626e-16, 9.948840196942651, 7.771561172376096e-16 ], [ 3.4712442146377026e-16, 6.632560131295099, 7.447077771116639e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "26086", "alex_mp_id": "alex<agm002217433>", "alex_mp_split": "val", "chemical_system": "Ce-Hg-In", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0249834089474114, "hhi_score": 2887.959505741724, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.718353271484375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "11136999279023963302531619578673192683344316863057218245136699648959033844971058846132168472025052402967954220022757878516387261282718593347014623199900111", "id": "MD_1113699927902396330253161"}

MD_1113699927902396330253161

2025-07-10T13:10:13

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PO_8708773644767391792916324

null

[ "alex_mp_val_agm002217433" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6639176637984506823358693720646151500111038869458914408646868323656271581164175412984832025306539655568803618338994513469232323569621524938199168326500924

CO_6639176637984506823358693

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

NdSm2Tm

A2BC

[ 60, 62, 62, 69 ]

[ "Nd", "Sm", "Tm" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ -1.7407025286478541, -3.110258997617018, -0.543339492297889 ], [ -3.5642329224531117, 0, -0.543339492297889 ], [ 0, 0, -11.96211054 ] ]

[ [ -2.651442281527786, -1.5545282857442697, -6.531121415531207 ], [ -0.4312277520971588, -0.25282682670606227, -9.133315452204787 ], [ -1.3380244001114403, -0.7844774866419981, -3.184853065187601 ], [ -3.5366236340673107, -2.0735059984113455, -12.685975019421933 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "12282", "alex_mp_id": "alex<agm005128623>", "alex_mp_split": "val", "chemical_system": "Nd-Sm-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0014780162245894, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.66237258911133, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "13121127505635638586814886550819596443040342716912753336563145408146232992860149031840708733226364795034429364308259919792760023561541141334339180865224615", "id": "MD_1312112750563563858681488"}

MD_1312112750563563858681488

2025-07-10T13:10:13

634913146954795094460403217480754140961306443935919662838944517005039933742271842275079028862295732834308678751400408070117449824907174695128261571431004

PO_6349131469547950944604032

null

[ "alex_mp_val_agm005128623" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1493168605600906014072199742628007545442927577555346322470481295539021281807633956139249906752621470277477196059920107408300531584906800724779167667515582

CO_1493168605600906014072199

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Nd3Rb3Se8Sn

A8B3C3D

[ 37, 37, 37, 60, 60, 60, 50, 34, 34, 34, 34, 34, 34, 34, 34 ]

[ "Nd", "Rb", "Se", "Sn" ]

[ 0.2, 0.2, 0.5333333333333333, 0.06666666666666667 ]

4

15

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[ [ 0, 0, -4.792429315 ], [ -3.8319339440821722, 0, -6.706723644721069 ], [ -1.4378111851359485, -3.5519595644808675, -6.706723644721069 ], [ -5.269745129218121, -3.5519595644808675, -3.8285886594421377 ], [ -1.4378111851359485, -3.5519595644808675, -1.9142943297210688 ], [ -3.8319339440821722, 0, -1.9142943297210688 ], [ 0, 0, 0 ], [ -7.727501770823964, -5.208558127837481, -13.286068322702834 ], [ -2.8119884876122767, -1.895361001124253, -3.9559676261814403 ], [ -2.317504482889756, -1.5620645803317819, -9.432438633812486 ], [ -8.221985775546486, -5.541854548629953, -7.809597315071788 ], [ -6.3939425595033, -1.5620645803317819, -11.46887830354418 ], [ -4.1455476989329405, -5.541854548629953, -5.773157645340093 ], [ -3.8470580575594493, -5.3406639577042885, -11.46887830354418 ], [ -6.692432200876791, -1.7632551712574451, -5.773157645340093 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "36364", "alex_mp_id": "alex<agm004687206>", "alex_mp_split": "val", "chemical_system": "Nd-Rb-Se-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 2.827914970414432e-05, "hhi_score": 2966.267074969604, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.96308135986328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "6990067481804023056239960803324185847888108767448122253267458781069859592263320961178250788517801692666612189539437923142720047190643659150576753731414130", "id": "MD_6990067481804023056239960"}

MD_6990067481804023056239960

2025-07-10T13:10:13

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PO_1238344322975287286775437

null

[ "alex_mp_val_agm004687206" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12828007797434235363575958696613236258034117419552758098660389465644498378056110911613450296765264216599334431380608606364101062034678664726763915387363976

CO_1282800779743423536357595

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

CdINa2O6

A6B2CD

[ 11, 11, 48, 53, 8, 8, 8, 8, 8, 8 ]

[ "Cd", "I", "Na", "O" ]

[ 0.1, 0.1, 0.2, 0.6 ]

4

10

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[ [ -1.5771407362265748, -1.1198152703406108, -2.7020949642757937 ], [ -5.034220711819009, -3.5744414546337775, -8.625065678669287 ], [ -3.3056807240227926, -2.347128362487194, -5.6635803214725415 ], [ 0, 0, 0 ], [ -4.131700597818198, -0.5883015276385385, -4.40584920070186 ], [ -2.893251226861032, -3.7067923614741844, -3.8363189940282716 ], [ -3.718110221184553, -0.9874643635002037, -7.490841648916811 ], [ -2.4796608502273876, -4.105955197335851, -6.921311442243223 ], [ -1.1502347470684937, -1.5095236384453419, -5.7642739445978215 ], [ -5.46112670097709, -3.184733086529046, -5.562886698347261 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "9121", "alex_mp_id": "alex<agm004940747>", "alex_mp_split": "val", "chemical_system": "Cd-I-Na-O", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0075024354999158, "hhi_score": 2167.0137504553268, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 68.42493438720703, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "5039975604444989755846348642685132444322069864578009944278024499413217815303391256084925930939474334946318824444987270857156970003673011217443942490482461", "id": "MD_5039975604444989755846348"}

MD_5039975604444989755846348

2025-07-10T13:10:13

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PO_9536991792365760143229803

null

[ "alex_mp_val_agm004940747" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10872036486916086217375443154761857342266979398906664344812807104095022046242141848198760345117086905198125265839448937618013089061869648905255006710413280

CO_1087203648691608621737544

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Br3Co2La6Zn

A6B3C2D

[ 57, 57, 57, 57, 57, 57, 30, 27, 27, 35, 35, 35 ]

[ "Br", "Co", "La", "Zn" ]

[ 0.25, 0.16666666666666666, 0.5, 0.08333333333333333 ]

4

12

[ [ 4.065273249166947, 0, -0.8628038218844403 ], [ 0.6868322777031776, -8.720249925728888, 3.2361480262254796 ], [ -4.065273249166947, 0, -9.145773208115559 ] ]

[ [ -0.7684724324529487, -7.634579507595635, -3.620812089314577 ], [ 1.6645475878852511, -4.863936530298439, -2.165727230774928 ], [ 1.4553047101561265, -1.0856704181332533, -3.1516169144599417 ], [ 0.0811451853446761, -2.224095732242187, 0.3823317149752572 ], [ 0.6056870923585014, -6.496154193486701, -7.154760718749777 ], [ -0.9777153101820726, -3.8563133954304503, -4.60670177299959 ], [ 2.0326366245834735, 0, -0.43140191094222013 ], [ 1.1400650527288834, -5.787836807237001, -4.636931784468124 ], [ -0.4532327750257065, -2.932413118491888, -2.135497219306395 ], [ -1.6892204857318847, -4.360124962864444, -7.959101105945039 ], [ 0.77454558020654, -1.4330472420871143, -6.359150087179772 ], [ -0.08771330250336253, -7.287202683641774, -0.413278916594746 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "51843", "alex_mp_id": "alex<agm004597257>", "alex_mp_split": "val", "chemical_system": "Br-Co-La-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001206078662407, "hhi_score": 3725.004467255425, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 42.07324600219727, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3479231447807506010191124259166841190060256423138874305205171085785391062303890013036586276021575277786226956210250310097901310295369126572188272522851372", "id": "MD_3479231447807506010191124"}

MD_3479231447807506010191124

2025-07-10T13:10:13

7717911337086737255560901489424648981913711493833495446498004896305957527559484075762721785635720404385609646987209126174985068467074085854059349500621008

PO_7717911337086737255560901

null

[ "alex_mp_val_agm004597257" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5068293739262601543488943750164177626267150816532480427196143083255777378216712176498374982548002543175479424600298314794506177133597617721218370035593179

CO_5068293739262601543488943

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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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

MnO8Pb2Ru

A8B2CD

[ 25, 44, 82, 82, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Mn", "O", "Pb", "Ru" ]

[ 0.08333333333333333, 0.6666666666666666, 0.16666666666666666, 0.08333333333333333 ]

4

12

[ [ 4.79976595, 0, 2.9390090036619775e-16 ], [ -0.08685564579138141, 4.804401460804083, 2.9423281332655365e-16 ], [ 0, 0, 6.74195958 ] ]

[ [ 0, 0, 3.37097979 ], [ 0, 0, 0 ], [ 2.3564551521043096, 2.4022007304020416, 5.035574397093302 ], [ 2.3564551521043096, 2.4022007304020416, 1.7063851829066983 ], [ 0.7906835772498728, 3.9508342494763857, 1.5624247267713207 ], [ 1.3249008055008724, 1.3617976009098791, 1.6603393763543343e-16 ], [ 3.9222267269587463, 0.8535672113276978, 1.5624247267713207 ], [ 3.9222267269587463, 0.8535672113276978, 5.179534853228679 ], [ 3.3880094987077465, 3.4426038598942044, 4.22099776057318e-16 ], [ 0.7906835772498728, 3.9508342494763857, 5.179534853228679 ], [ 1.3528226287882887, 1.386964112729892, 3.37097979 ], [ 3.36008767542033, 3.417437348074191, 3.3709797900000003 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1168375761445073725859223164519671346378865238525291296940112141347589251270761385150572343849550338150768636982293174796880548216951418901091336546226249

1

VASP

PBE

null

{"alex_mp_file_key": "30740", "alex_mp_id": "alex<agm004899461>", "alex_mp_split": "val", "chemical_system": "Mn-O-Pb-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0317456669427127, "hhi_score": 2458.98926343047, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 128.5619659423828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "2967937255795496108902484095384676645575676966508753919658917974212255298442057397007423874842700504773903876693058758906107579787375045753001016846116125", "id": "MD_2967937255795496108902484"}

MD_2967937255795496108902484

2025-07-10T13:10:13

3037120486834340889467570081626795160217113499298147149685227557480662533949238805917012946346204197894381391833719855221754233977278683682896614760799170

PO_3037120486834340889467570

null

[ "alex_mp_val_agm004899461" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3008108903678099823447477029716477689072900957427905747281207103774335722765969210009228064725294014104300373963440025336719508520875922414277463583452614

CO_3008108903678099823447477

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

Br3NiPt2Sm6

A6B3C2D

[ 62, 62, 62, 62, 62, 62, 28, 78, 78, 35, 35, 35 ]

[ "Br", "Ni", "Pt", "Sm" ]

[ 0.25, 0.08333333333333333, 0.16666666666666666, 0.5 ]

4

12

[ [ 4.045327080641501, 0, -0.8615022059029128 ], [ 0.6510962612495503, -8.469387957925187, 3.057330926943751 ], [ -4.045327080641501, 0, -9.067002414097088 ] ]

[ [ 1.4832653052967018, -0.8724385984439986, -2.9635852504648184 ], [ -1.0099061121182042, -3.7863323723069553, -4.742182444936726 ], [ -0.8321690440471506, -7.596949359481189, -3.9075884425914316 ], [ 0.5514059214984874, -6.670546954642835, -7.3392863846168055 ], [ 0.09969033975106235, -1.7988410032823527, 0.4681126915605562 ], [ 1.661002373367754, -4.683055585618232, -2.128991248119523 ], [ 2.0226635403207505, 0, -0.4307511029514564 ], [ -0.4555205176931995, -2.7868892881684184, -2.138972555945237 ], [ 1.1066167789427488, -5.682498669756769, -4.732201137111012 ], [ 2.348211670945526, -4.234693978962594, 1.0979143605204191 ], [ -0.12876885625525078, -7.053857479128398, -0.6046556138298286 ], [ 0.7798651175048014, -1.4155304787967893, -6.2665180792264215 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1052048083808047982343278552390725868407491712264348261971742575453614416827513892748881219081074859195957794527862814539340612457665049465401936140802606

1

VASP

PBE

null

{"alex_mp_file_key": "58598", "alex_mp_id": "alex<agm004596113>", "alex_mp_split": "val", "chemical_system": "Br-Ni-Pt-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 7.964666318442576e-06, "hhi_score": 5085.2504259984735, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 44.80905151367188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "6117675485953205779166370453617931235090305473810483167911721854742893528044809313964893289527550161282346823369688879351588834886613542896846504057014734", "id": "MD_6117675485953205779166370"}

MD_6117675485953205779166370

2025-07-10T13:10:13

6481895138640198737176064090944727831258772405972912943506774278969683853325062005917998698233419769745518925333362932713591414668799821106601897604501197

PO_6481895138640198737176064

null

[ "alex_mp_val_agm004596113" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12628766122397660986697931770482500589103956665944440820631987796194591267809034977790653706077796642829027201024568760140618107800258978567946063588678644

CO_1262876612239766098669793

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

HgHo2Y

A2BC

[ 39, 67, 67, 80 ]

[ "Hg", "Ho", "Y" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 3.63023, 0, 2.2228747748343483e-16 ], [ -2.2228747748343483e-16, 3.63023, 2.2228747748343483e-16 ], [ 0, 0, 8.75763275 ] ]

[ [ 1.8151149999999998, 1.815115, 4.378816375 ], [ 0, 0, 6.823016765167658 ], [ 0, 0, 1.9346159848323425 ], [ 1.8151149999999998, 1.815115, 2.2228747748343483e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2267014928055329135428370456535745189979872106800143731689327996721330370966468924399507551074824340854289099499911573831866172031983343334838894284129843

1

VASP

PBE

null

{"alex_mp_file_key": "38418", "alex_mp_id": "alex<agm001124435>", "alex_mp_split": "val", "chemical_system": "Hg-Ho-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004462631287704, "hhi_score": 3028.227239533729, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.28760147094727, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "9765143530840271694317807585608171229962261477095352052803694886817728850439708819612348268202829383400268080067778716892013005851676091191302844736932857", "id": "MD_9765143530840271694317807"}

MD_9765143530840271694317807

2025-07-10T13:10:13

2114816515637329552574501373633871247211343459825865822870403142853179742227768902025372633596440827279204829486137548253468928441596092455238613519148977

PO_2114816515637329552574501

null

[ "alex_mp_val_agm001124435" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4666772131082801270902217807057923037247404824891966862304656627905922132585438870773223634871381881816807548189325366164671951949683980384876994976194486

CO_4666772131082801270902217

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

AsI4Si3Sm8

A8B4C3D

[ 62, 62, 62, 62, 62, 62, 62, 62, 14, 14, 14, 33, 53, 53, 53, 53 ]

[ "As", "I", "Si", "Sm" ]

[ 0.0625, 0.25, 0.1875, 0.5 ]

4

16

[ [ -2.6968096795907526, -7.047723525295946, -4.030205213427467 ], [ -7.546071119260955, 0, -4.030205213427467 ], [ 0, 0, -9.0796547 ] ]

[ [ -6.5564733213835105, -1.8755565352703367, -10.492214705241391 ], [ -4.094841427463137, -5.453194331301669, -10.492214705241391 ], [ -2.372971984535871, -1.632748716763017, -4.636552165274171 ], [ -2.7258592016738694, -1.8755565352703367, -8.446360544593798 ], [ -7.517021597177838, -5.17216699002561, -8.693704582261137 ], [ -7.869908814315837, -5.4149748085329295, -12.503512961580764 ], [ -6.14803937138857, -1.5945291939942774, -6.647850421613544 ], [ -3.6864074774681974, -5.17216699002561, -6.647850421613544 ], [ -8.894475959056331, -3.523861762647973, -10.5851351701412 ], [ -3.7730355596304777, 0, -6.554929956713734 ], [ 0, 0, -4.53982735 ], [ -5.121440399425854, -3.523861762647973, -8.570032563427468 ], [ 0, 0, 0 ], [ -5.121440399425854, -3.523861762647973, -4.030205213427467 ], [ -3.7730355596304777, 0, -2.0151026067137336 ], [ -8.894475959056331, -3.523861762647973, -15.124962520141201 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11817462827555783159344906314336853656588930449870208854177352817566391422514687402848594759679894506969369082754774291397865841671410090690421193432194325

1

VASP

PBE

null

{"alex_mp_file_key": "43421", "alex_mp_id": "alex<agm004717095>", "alex_mp_split": "val", "chemical_system": "As-I-Si-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 6.791751581357747e-06, "hhi_score": 3502.9795504994404, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 27.12132835388184, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "2114649374589966721714490860028069826693409062208082814301555315246217035627566419764526214637992048421510247037103938310100186350967651679448280878829276", "id": "MD_2114649374589966721714490"}

MD_2114649374589966721714490

2025-07-10T13:10:13

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PO_8818980469075242654983543

null

[ "alex_mp_val_agm004717095" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4007485358129203675977349724167774285074415964450007493205778144762779691003235173314892870186139262475242971403768395146248409274924723181741461122946939

CO_4007485358129203675977349

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

Ga2Nd4Pr2

GaNd2Pr

A2BC

[ 59, 59, 60, 60, 60, 60, 31, 31 ]

[ "Ga", "Nd", "Pr" ]

[ 0.25, 0.5, 0.25 ]

3

8

[ [ 4.29957762, 0, 2.6327319850092974e-16 ], [ -2.1497888111942665, 6.11063764415712, 3.966489211201574e-16 ], [ 0, 0, 9.43549798 ] ]

[ [ 2.1497888089515134, 5.364733860804874, 2.3588744950000002 ], [ -1.457798717706508e-10, 0.7459037833522465, 7.076623485 ], [ -8.519121928778947e-10, 4.358932681596842, 5.215867044520321 ], [ 2.149788809657646, 1.7517049625602776, 4.219630935479678 ], [ -8.519121928778947e-10, 4.358932681596842, 8.937379925479679 ], [ 2.149788809657646, 1.7517049625602776, 0.4981180545203218 ], [ 2.1497887879098565, 3.0303620613441757, 7.076623485 ], [ 2.0895877339846868e-8, 3.080275582812944, 2.3588744950000002 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5662564937010769321807098467377633465548453468421507975526880085354284501306208232256566246267413461259042481737117411635174899755315799651305441490474298

1

VASP

PBE

null

{"alex_mp_file_key": "10200", "alex_mp_id": "alex<agm003619258>", "alex_mp_split": "val", "chemical_system": "Ga-Nd-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 9.655774746249835e-05, "hhi_score": 2932.367973971512, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.22969055175781, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "12571707739234053517975196833146211606997235764674682526283270856190774037872405173936671434064056075449056993195235368364852601777080376395737749967505999", "id": "MD_1257170773923405351797519"}

MD_1257170773923405351797519

2025-07-10T13:10:13

6139736722697136968479328137017344977406113736345334868712965730096982743468743959678855971632648613056110641083706421372024958139278580722694101201908663

PO_6139736722697136968479328

null

[ "alex_mp_val_agm003619258" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10344761506864338215996433656841703980168055147651028121767715604678225817870429440578238422450085350269391522920794495525360230732976680045639541424966848

CO_1034476150686433821599643

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

H2As2Ni4Y2

AsHNi2Y

A2BCD

[ 39, 39, 28, 28, 28, 28, 33, 33, 1, 1 ]

[ "As", "H", "Ni", "Y" ]

[ 0.2, 0.2, 0.4, 0.2 ]

4

10

[ [ 3.82830122, 0, 2.344158417622454e-16 ], [ -1.914150607580996, 5.067848648512855, 3.317135211137575e-16 ], [ 0, 0, 6.72619333 ] ]

[ [ 2.119595800557958e-9, 4.440583891957987, 5.044644997500001 ], [ 1.9141506102994086, 0.627264756554868, 1.6815483325000002 ], [ 1.9905505977408203e-8, 1.6005906494611117, 6.334796409175033 ], [ 1.914150592513498, 3.467257999051743, 0.39139692082496724 ], [ 1.9905505977408203e-8, 1.6005906494611117, 3.754493585824967 ], [ 1.914150592513498, 3.467257999051743, 2.9716997441750337 ], [ 1.9141506302136644, 2.2461870308613263, 5.044644997500001 ], [ -1.779466042013789e-8, 2.8216616176515283, 1.6815483325000002 ], [ 0, 0, 0 ], [ 0, 0, 3.363096665 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10473893304103622911915211379741873300210100649936022709849394416695539413447551076253859077620969436980995044424867087233589288176345101789583197329083961

1

VASP

PBE

null

{"alex_mp_file_key": "62266", "alex_mp_id": "alex<agm005008554>", "alex_mp_split": "val", "chemical_system": "As-H-Ni-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -2.882144804574338e-05, "hhi_score": 2513.819303253658, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 93.28894805908205, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "10979961874289716470015013340600556228922162942260658407880803369109813692776748778890705788310452947195987145315251299988452520078336834772305333774111841", "id": "MD_1097996187428971647001501"}

MD_1097996187428971647001501

2025-07-10T13:10:13

4356310395538415305230727358005730172471285387876528166742169334997387219503762550937639954609921899617030035722410004220982151156291249779717842541647474

PO_4356310395538415305230727

null

[ "alex_mp_val_agm005008554" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9071680955868932688701238307525444838455809685201782516998531250309097356774176982604532771875386701350655796472423081860054959078523008339806036504185082

CO_9071680955868932688701238

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

Ni4Sn2Tb2

Ni2SnTb

A2BC

[ 65, 65, 28, 28, 28, 28, 50, 50 ]

[ "Ni", "Sn", "Tb" ]

[ 0.5, 0.25, 0.25 ]

3

8

[ [ -2.1759817600000004, -3.768910964663147, -5.329618194774048e-16 ], [ -2.1759817599999995, 3.768910964663147, 2.664809097387024e-16 ], [ 0, 0, -8.65353054 ] ]

[ [ -2.1759817600000004, -1.256303654887716, -2.163382634999999 ], [ -2.17598176, 1.256303654887716, -6.490147905 ], [ -2.17598176, 1.256303654887716, -0.7115637207373947 ], [ -2.1759817600000004, -1.256303654887716, -5.038328990737396 ], [ -2.17598176, 1.256303654887716, -3.6152015492626046 ], [ -2.1759817600000004, -1.256303654887716, -7.941966819262605 ], [ 0, 0, 0 ], [ 0, 0, -4.32676527 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5955552845531949744777205891402505506565478737576512539652462947117172503162782100180604816295065326194662249147748448381495970656347681129751971289474872

1

VASP

PBE

null

{"alex_mp_file_key": "39606", "alex_mp_id": "alex<agm002295116>", "alex_mp_split": "val", "chemical_system": "Ni-Sn-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -3.2718829246999604e-06, "hhi_score": 2173.7636357859938, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 125.50193786621094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "1748422776112165953783801975918114588579679793238305037984203877108490283704944889936534678207897148091445209503602603762422153069418037315679506062840298", "id": "MD_1748422776112165953783801"}

MD_1748422776112165953783801

2025-07-10T13:10:13

1972121008120019958753245410226263702854432718786109407329436904696088026722968756835735895767006881522295182987476866691642918477740942597672828481005819

PO_1972121008120019958753245

null

[ "alex_mp_val_agm002295116" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7692288801315515986738176138442208558489921106383309210409176036090519157728870434133776553156075517930691825164031816391059715624184440810086112703375029

CO_7692288801315515986738176

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

Ag2Cl6Cs3K

A6B3C2D

[ 55, 55, 55, 19, 47, 47, 17, 17, 17, 17, 17, 17 ]

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

[ 0.16666666666666666, 0.5, 0.25, 0.08333333333333333 ]

4

12

[ [ -4.134165945000001, -7.160585463661002, -1.0125786183376486e-15 ], [ -4.1341659449999995, 7.160585463661002, 5.062893091688243e-16 ], [ 0, 0, -9.1795861 ] ]

[ [ -4.134165945, -2.386861821220334, -6.019050658547978 ], [ -4.134165945, 2.386861821220334, -3.160535441452022 ], [ 0, 0, 0 ], [ 0, 0, -4.58979305 ], [ -4.134165945, 2.386861821220334, -6.87273692773505 ], [ -4.134165945, -2.386861821220334, -2.3068491722649496 ], [ -4.134165903658341, -4.845689268759591, -2.583404123229287 ], [ -2.004758891237725, -1.1574481332536333, -2.583404123229286 ], [ -6.263572916078957, -1.157448133253634, -2.5834041232292866 ], [ -6.2635729987622755, 1.1574481332536333, -6.596181976770714 ], [ -4.134165986341659, 4.845689268759591, -6.596181976770714 ], [ -2.0047589739210454, 1.1574481332536333, -6.596181976770714 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9214316781086914063523724622668478543528180101713469380293111978999283294661545258918400333678380036974701318742751918860183538146804917413861210260523930

1

VASP

PBE

null

{"alex_mp_file_key": "56160", "alex_mp_id": "alex<agm004666686>", "alex_mp_split": "val", "chemical_system": "Ag-Cl-Cs-K", "dft_bulk_modulus": NaN, "dft_mag_density": 6.18253448381816e-05, "hhi_score": 3803.5686863332567, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 8.953425407409668, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "5367936935752651480761493283474701055909678303784920030911278449208754337426316077598560892512163667661065866064763242169689490281494004118827360716758032", "id": "MD_5367936935752651480761493"}

MD_5367936935752651480761493

2025-07-10T13:10:13

1321645345692677145604792489136137109250834222160000643338210341212578696826057677773931259557296055598130445634689788304114063319900835464055177403993511

PO_1321645345692677145604792

null

[ "alex_mp_val_agm004666686" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2709745116816668257702232929970857583094447476952001809536564206571346279072375256298984459312004767016174127784491198090597111441987536653913827551612061

CO_2709745116816668257702232

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

Br2Er2Sb

A2B2C

[ 68, 68, 51, 35, 35 ]

[ "Br", "Er", "Sb" ]

[ 0.4, 0.4, 0.2 ]

3

5

[ [ -2.0990218350000003, -3.6356124644164565, -5.1411207431463075e-16 ], [ -2.0990218349999994, 3.6356124644164565, 2.5705603715731537e-16 ], [ 0, 0, -10.67746902 ] ]

[ [ -2.099021835, 1.2118708214721523, -1.7219280945347093 ], [ -2.099021835, -1.2118708214721525, -8.955540925465291 ], [ 0, 0, 0 ], [ -2.099021835, -1.2118708214721525, -3.42755297517216 ], [ -2.099021835, 1.2118708214721523, -7.249916044827841 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7401608105247464724809725772994925477124265411129708247725669848019173705885711630043254779019846428614275462622181943240109410157858428782780314721603470

1

VASP

PBE

null

{"alex_mp_file_key": "39758", "alex_mp_id": "alex<agm002257559>", "alex_mp_split": "val", "chemical_system": "Br-Er-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 4.061622217302367e-06, "hhi_score": 4144.98138246933, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 17.886587142944336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "11468660342153458850288653796159844502415432518064907722304295786560658605443671264588367640347126686351505803972131720907638431274138045195650063145706932", "id": "MD_1146866034215345885028865"}

MD_1146866034215345885028865

2025-07-10T13:10:13

3174799869927964572155354195966689793800431463412851260686803738018950166486881067797091946072779143085304468803609572709317821140509204260357545375663859

PO_3174799869927964572155354

null

[ "alex_mp_val_agm002257559" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8167482975897069376677704474912551005732382987036574465576899032037921514023379318984465468889548783965995724787753549465864081001069635104586136467120048

CO_8167482975897069376677704

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Br8Sr4

Br2Sr

A2B

[ 38, 38, 38, 38, 35, 35, 35, 35, 35, 35, 35, 35 ]

[ "Br", "Sr" ]

[ 0.6666666666666666, 0.3333333333333333 ]

2

12

[ [ 7.60197737, 0, 4.654868626680557e-16 ], [ -4.654868626680557e-16, 7.60197737, 4.654868626680557e-16 ], [ 0, 0, 7.60197737 ] ]

[ [ 3.800988685, 0, 3.8009886850000005 ], [ -2.3274343133402787e-16, 3.800988685, 3.8009886850000005 ], [ 0, 0, 0 ], [ 3.8009886849999996, 3.800988685, 4.654868626680557e-16 ], [ 1.2170758927590366, 5.018064577759037, 6.384901477240963 ], [ 6.384901477240963, 2.5839127922409633, 1.2170758927590373 ], [ 5.018064577759037, 6.384901477240963, 1.2170758927590375 ], [ 2.5839127922409633, 1.2170758927590368, 6.384901477240963 ], [ 6.384901477240963, 1.2170758927590368, 5.018064577759038 ], [ 1.2170758927590364, 6.384901477240963, 2.5839127922409637 ], [ 2.5839127922409633, 2.5839127922409633, 2.5839127922409637 ], [ 5.018064577759037, 5.018064577759037, 5.018064577759038 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "59201", "alex_mp_id": "alex<agm003210863>", "alex_mp_split": "val", "chemical_system": "Br-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 5518.91944323197, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 7.080908298492432, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pa-3", "hash": "8474274929339277421264172882287518371840711160961833120446338300698861571092129653676006820635118042085023851290422580831537512370486492142210033532076692", "id": "MD_8474274929339277421264172"}

MD_8474274929339277421264172

2025-07-10T13:10:13

10136288046781591664096831308533892590883075651875890929516193462049692005659593061244576129197914752688013153562993558482713562687304405026798067092407486

PO_1013628804678159166409683

null

[ "alex_mp_val_agm003210863" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12223342473206466630778878292455627914118152209178680576888247895194471225307449663269764265792041897281831540134964168372703808467691871572585373813547819

CO_1222334247320646663077887

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

H6CoNd2Ni

CoH6Nd2Ni

A6B2CD

[ 60, 60, 27, 28, 1, 1, 1, 1, 1, 1 ]

[ "Co", "H", "Nd", "Ni" ]

[ 0.1, 0.6, 0.2, 0.1 ]

4

10

[ [ 1.490514394772588, 4.185636608014869, 2.548875059626847 ], [ 2.9525911602736308, -4.185636608014869, 0.02454927115353591 ], [ 0, 0, -5.12229939 ] ]

[ [ 1.4834049874547017, 1.0464091520037175, -2.5611496948981927 ], [ 2.959700567591517, -1.0464091520037173, 0.012274635678575372 ], [ 0, 0, 0 ], [ 2.9668099749094035, 2.0928183040074346, 2.0361445862704386e-10 ], [ 3.0109934485667287, -1.0102266256275627, -2.548875059317904 ], [ 3.725414054683977, 1.017410015174238, -1.3097560167688993 ], [ 1.4321121064794906, 1.0102266256275636, 9.828728155064121e-11 ], [ 0.7126242634129802, -1.010226625627563, -3.880078900620525 ], [ 0.7176915003622422, -1.017410015174238, -1.2391190424507186 ], [ 3.7304812916332386, 1.0102266256275632, 1.3312038414009078 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11840444370068102063026806257717690787930149289332005230881099674533229153170929431057044932802888956543398230109758004158062187369496966473160787933878615

1

VASP

PBE

null

{"alex_mp_file_key": "59036", "alex_mp_id": "alex<agm004930299>", "alex_mp_split": "val", "chemical_system": "Co-H-Nd-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0101629787480611, "hhi_score": 2810.7125018494035, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 71.81240844726562, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "2530730273427935859049206376511332105932185160482464881404967700379170759274927336079519318279461392466071461463686927283295133729558565279829326007429903", "id": "MD_2530730273427935859049206"}

MD_2530730273427935859049206

2025-07-10T13:10:13

177521019320035265210707903668101079855796660156862617878756777111599129206460828117953241364662667055766055320782552155482315700098923780509619920230315

PO_1775210193200352652107079

null

[ "alex_mp_val_agm004930299" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6166219543233801171237610656444464534179663497621276173360566373468363302171789173732433541639552883184611321058146263106926762783071396195609158039686307

CO_6166219543233801171237610

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ce6Er2Os4

Ce3ErOs2

A3B2C

[ 58, 58, 58, 58, 58, 58, 68, 68, 76, 76, 76, 76 ]

[ "Ce", "Er", "Os" ]

[ 0.5, 0.16666666666666666, 0.3333333333333333 ]

3

12

[ [ 4.03877399, 0, 2.4730358196665424e-16 ], [ -2.01938699579856, 7.587671012841776, -3.5684324843570243 ], [ 0, 0, 9.29207307 ] ]

[ [ 2.019386974452051, 3.3643533715192797, 1.9741225696226676 ], [ -8.486209318376377e-11, 0.8063336038500016, 3.1501049794674367 ], [ -5.86341094030606e-10, 5.571233479864411, -0.11788858902585468 ], [ 2.0193869947877814, 2.0164375329773656, 5.841529174668831 ], [ 2.019386994286302, 6.781337408991774, 2.5735356061755397 ], [ 1.9749389533464366e-8, 4.223317641322496, 3.749518016020309 ], [ 2.001791568576534e-8, 1.6718631059970797, -0.46825112570272537 ], [ 2.0193869741835244, 5.915807906844696, 6.191891711345702 ], [ 2.0193869949557337, 0.42060600147407584, 1.3710898726241891 ], [ -7.54293526469197e-10, 7.1670650113677, 4.352550713018787 ], [ -2.0579377792557188e-8, 3.6629760282019848, 6.596507526509092 ], [ 2.019387014780818, 3.924694984639791, -0.8728669408661155 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5451869913662440852991717099841261179734517757380832119404670621848369191273041061311694304149044432086430862610418924178232971304589302080638279716083484

1

VASP

PBE

null

{"alex_mp_file_key": "49483", "alex_mp_id": "alex<agm003427193>", "alex_mp_split": "val", "chemical_system": "Ce-Er-Os", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001386485349002, "hhi_score": 5458.059927670296, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 112.1666030883789, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3777671626125445407039552305681646948801399422154885618887106818701776101140662837433616499134310804802809498050469699334953506142618059224417144542788723", "id": "MD_3777671626125445407039552"}

MD_3777671626125445407039552

2025-07-10T13:10:13

11266339957491627318868795191753273998293851660948333474959202014663608050988550741338857586844523501072696681098971887209682326120262698741357000990517690

PO_1126633995749162731886879

null

[ "alex_mp_val_agm003427193" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

443618789121322759551101171204098670254068352301788872145594440369005175839036358008985548934816651457236418117177686152964159011356276983709117560163195

CO_4436187891213227595511011

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

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2025

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

CC-BY-4.0

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

null

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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

Dy2Ni17

A17B2

[ 66, 66, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Dy", "Ni" ]

[ 0.10526315789473684, 0.8947368421052632 ]

2

19

[ [ -0.6691305396273691, -6.151499477214726, -0.7558383228625335 ], [ -6.187784861906162, 0, -0.7558383228625335 ], [ 0, 0, -6.23377679 ] ]

[ [ -4.526911480319378, -4.061198363093997, -5.113521171724131 ], [ -2.330003921214153, -2.0903011141207286, -2.631932264000937 ], [ -5.465309901903507, -2.1275683127985756, -3.0567596237641994 ], [ -2.7060962042969763, -5.203191576576686, -3.0567596237641994 ], [ -0.6811046751646515, -0.6110349636611847, -0.7693640999512137 ], [ -6.17581072636888, -5.540464513553541, -6.976089335773854 ], [ -3.093892430953081, 0, -6.611695951431267 ], [ 0, 0, -3.116888395 ], [ -6.522350131719847, -3.075749738607363, -7.367534274293801 ], [ -6.660297836191125, -4.343940594775144, -3.1213161117459727 ], [ -4.566181433945663, -1.8075588824395807, -6.989615112862534 ], [ -1.8182209933029054, 0, -4.6241373239790935 ], [ -6.384402427248568, -1.8075588824395807, -5.379975646841627 ], [ -2.2907339675878684, -4.343940594775144, -6.989615112862534 ], [ -4.369563868603257, 0, -2.3654777888834393 ], [ -4.150819197236556, -0.9483079006380392, -4.688693811960869 ], [ -1.3916054996300256, -4.023931164416151, -4.688693811960869 ], [ -4.485370709726346, -4.023931164416151, -1.9498372048070207 ], [ -2.3715446918071867, -2.1275683127985756, -5.795616230918047 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "49997", "alex_mp_id": "alex<agm003286485>", "alex_mp_split": "val", "chemical_system": "Dy-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": 0.029199942349002, "hhi_score": 1893.1091593073356, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 166.56959533691406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5672055915737303515544969135118199548540694746818724157486986819888526770424323530542835617475322528629721744274439891821052542883762466779215832573895369", "id": "MD_5672055915737303515544969"}

MD_5672055915737303515544969

2025-07-10T13:10:13

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PO_1052022630965753952875768

null

[ "alex_mp_val_agm003286485" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12285984663851649356520790648456762995731041237761344896477866138648312875950770557040135049769765994247657956268134800905000753564351249530031230577908047

CO_1228598466385164935652079

Alex_MP-20_validation

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

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

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

76

67,521

647,222

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4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

K2Mg2Se6Tm2

KMgSe3Tm

A3BCD

[ 19, 19, 69, 69, 12, 12, 34, 34, 34, 34, 34, 34 ]

[ "K", "Mg", "Se", "Tm" ]

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

4

12

[ [ 4.19798164, 0, 2.5705223891526784e-16 ], [ -2.0989908210497212, 7.519656543551829, 4.780477330076276e-16 ], [ 0, 0, 11.05203774 ] ]

[ [ -5.341578942882655e-10, 3.826428666637106, 2.7630094350000003 ], [ 2.0989908194844364, 3.693227876914723, 8.289028305 ], [ 0, 0, 5.52601887 ], [ 0, 0, 0 ], [ 2.0989908409189084, 0.5086084383709584, 2.763009435 ], [ -2.1968629043425176e-8, 7.01104810518087, 8.289028305 ], [ 2.0989908400803596, 6.515533569552633, 2.7630094350000003 ], [ -2.1130080727102628e-8, 1.0041229739991953, 8.289028305 ], [ -7.916495080080502e-10, 5.670965976743401, 6.141464632956434 ], [ -7.916495080080502e-10, 5.670965976743401, 10.436591977043566 ], [ 2.0989908197419287, 1.8486905668084288, 0.6154457629564335 ], [ 2.0989908197419287, 1.8486905668084288, 4.910573107043567 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "22992", "alex_mp_id": "alex<agm002287040>", "alex_mp_split": "val", "chemical_system": "K-Mg-Se-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 2701.153055861023, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.251934051513672, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "13290169160965341648636769279827721786213822000818417446280901429203551513458844219666805480169069611499144846555392528611898905089411115743570490705697574", "id": "MD_1329016916096534164863676"}

MD_1329016916096534164863676

2025-07-10T13:10:13

12832192350428411537779899505603427540496319080052381249234728988199132581770286998046568271689112875388112723995551088439843518700243009378827241035437470

PO_1283219235042841153777989

null

[ "alex_mp_val_agm002287040" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12343436314821401432644127152082454210912669196563601565314337638917825526343797194638101067003348218490110298512520513488358656089846087612499075416938838

CO_1234343631482140143264412

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

Hg2Na2Pb3

A3B2C2

[ 11, 11, 80, 80, 82, 82, 82 ]

[ "Hg", "Na", "Pb" ]

[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]

3

7

[ [ 3.49495154, 0, 2.1400406083180564e-16 ], [ -3.135242183663727e-16, 5.120239053164724, -1.2094833579044484 ], [ 0, 0, 11.44277753 ] ]

[ [ -2.636460643184347e-16, 4.3056669809122985, 6.784876537423818 ], [ -4.9878154047937994e-17, 0.8145720722524258, 3.448417634671735 ], [ 1.7474757699999999, 3.6649665015579145, 4.07252865955105 ], [ 1.74747577, 1.4552725516068092, 6.160765512544502 ], [ 1.7474757699999999, 2.9290730978466195, 0.9571900946287731 ], [ 1.7474757699999999, 2.1911659553181044, 9.27610407746678 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "7736", "alex_mp_id": "alex<agm003307518>", "alex_mp_split": "val", "chemical_system": "Hg-Na-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001150934651335, "hhi_score": 2232.052845576617, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 22.705474853515625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "2073718406534314871491295565436112694150046779644817926022825695939768742066075446808502710226445839703799892416103058818627110559907823537284778023479284", "id": "MD_2073718406534314871491295"}

MD_2073718406534314871491295

2025-07-10T13:10:13

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PO_7527325048494679080871016

null

[ "alex_mp_val_agm003307518" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7551891584789931264855192892219111664721356932064422210798766468330953587510595688877921938236571476889800586836432880230460873517749794586541203123820116

CO_7551891584789931264855192

Alex_MP-20_validation

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

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

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

76

67,521

647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Cd2NdO6Ta

A6B2CD

[ 60, 73, 48, 48, 8, 8, 8, 8, 8, 8 ]

[ "Cd", "Nd", "O", "Ta" ]

[ 0.2, 0.1, 0.6, 0.1 ]

4

10

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[ [ -5.517646568420848, -3.814876735245199, -7.8564065238981335 ], [ -2.145885143208667, -1.483655614367843, -2.052920982771717 ], [ -3.6318340094851727, -2.511034169595713, -5.323587338614101 ], [ -0.24798253693980662, -0.17145404280388798, -5.555020293099329 ], [ -4.577814135071695, -4.577046178868356, -5.694380596044526 ], [ -2.083498593909065, -2.6664388569493265, -3.626743729320032 ], [ -5.272619849506906, -1.007583819193639, -4.733476827632782 ], [ -2.3329041802733985, -0.5897872559981944, -6.191559039898495 ], [ -4.13642982705267, -1.9742976431679375, -7.687710943311642 ], [ -1.8280168696773302, -3.1726672527401516, -6.885723296315965 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4720212296836309116333826148114882888943788555397643926749540338415578796186305543631785075399396175025791050441756116709734527744983719176015495874483181

1

VASP

PBE

null

{"alex_mp_file_key": "22042", "alex_mp_id": "alex<agm004948592>", "alex_mp_split": "val", "chemical_system": "Cd-Nd-O-Ta", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 2563.383280474361, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 127.14486694335938, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3", "hash": "11498200341949001082400850590257264724690528337215970486337962333763157537633479758502376924296570008075441709950027728508197061317662360235859071942015033", "id": "MD_1149820034194900108240085"}

MD_1149820034194900108240085

2025-07-10T13:10:13

6347934765959796380864632850417327411546099128681119217811438665244421337787348361751801354984748467979808677196092706105955008368110928710020481129943470

PO_6347934765959796380864632

null

[ "alex_mp_val_agm004948592" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7898783635694622825901978979681625100162563229049176747467425767921999456760095901519818927577668612708643200633067494165312946675682172746081142466562148

CO_7898783635694622825901978

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Hg13K2

A13B2

[ 19, 19, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80 ]

[ "Hg", "K" ]

[ 0.8666666666666667, 0.13333333333333333 ]

2

15

[ [ -2.9581866128722583, -7.119670051244471, -3.7184252911875464 ], [ -7.709771052058816, 0, -3.7184252911875464 ], [ 0, 0, -9.85191991 ] ]

[ [ -3.8311472584710584, -2.5568628274285525, -11.760351501812858 ], [ -6.836810406460015, -4.562807223815919, -5.528418990562232 ], [ -5.333978832465537, -3.5598350256222355, -8.644385246187545 ], [ -3.887201295264403, -2.594272635335913, -5.471962894385543 ], [ -5.740486749144408, -7.054701495699454, -7.801533136340723 ], [ -8.717324750407887, -2.594272635335913, -7.801533136340723 ], [ -1.950632914523189, -4.525397415908559, -9.487237356034369 ], [ -6.78075636966667, -4.525397415908559, -11.816807597989548 ], [ -4.927470915786665, -0.06496855554501818, -9.487237356034369 ], [ -2.4774161814213373, -1.6533985553126862, -8.303052940288639 ], [ -4.358312165871246, -6.180279568066522, -10.667329476541648 ], [ -7.3794995556563165, -1.6533985553126862, -10.667329476541648 ], [ -3.2884581092747567, -5.466271495931785, -6.621441015833444 ], [ -8.190541483509737, -5.466271495931785, -8.985717552086452 ], [ -6.309645499059826, -0.9393904831779493, -6.621441015833444 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8588451658342695983949379481303019152201683270922298154733937081684873851737049653785087308692271639364976086919104742647761465620309799921731147732873804

1

VASP

PBE

null

{"alex_mp_file_key": "7704", "alex_mp_id": "alex<agm003286371>", "alex_mp_split": "val", "chemical_system": "Hg-K", "dft_bulk_modulus": NaN, "dft_mag_density": -1.1058060517032709e-07, "hhi_score": 3219.367827128868, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.624317169189453, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "3369857068966569083729496835800321963632534079501852305944839082877680198938692055481338614967439904613742718703233251489112784661833349923259149199642226", "id": "MD_3369857068966569083729496"}

MD_3369857068966569083729496

2025-07-10T13:10:13

12933712867534233943394966308247065419371722720318651169977036645908553128827609976132166042223684166396069227872022039805437641135873057740376589916193363

PO_1293371286753423394339496

null

[ "alex_mp_val_agm003286371" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7953245926031342393176878749200001130519910455267709565886638200796067925715061935771443332688440170134972956364082713962572747101840621672836321559219004

CO_7953245926031342393176878

Alex_MP-20_validation

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

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

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

76

67,521

647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Dy3TbTe8Y3

A8B3C3D

[ 65, 66, 66, 66, 39, 39, 39, 52, 52, 52, 52, 52, 52, 52, 52 ]

[ "Dy", "Tb", "Te", "Y" ]

[ 0.2, 0.06666666666666667, 0.5333333333333333, 0.2 ]

4

15

[ [ 2.5080504821050944, 7.093943789519544, 4.344128440000001 ], [ 2.5080504821050944, 7.093943789519544, -4.3441284399999995 ], [ -5.016300420992907, 7.093943789519544, -1.5713181866772175e-9 ] ]

[ [ -0.00009972839135929945, 10.640915684279317, -7.85658205160189e-10 ], [ -3.76227517994036, 10.640915684279316, -2.1720642215713175 ], [ 2.5080504821050944, 7.093943789519544, 8.881784197001252e-16 ], [ -3.76227517994036, 10.640915684279317, 2.1720642184286825 ], [ 1.253925512661188, 14.187887579039089, -2.172064220785658 ], [ -0.00009972839135974354, 10.640915684279316, 4.344128439214341 ], [ -1.2541249694439065, 7.093943789519544, -2.172064220785659 ], [ 0.0055670572842901455, 5.318471963515221, -4.383279352213972e-8 ], [ -0.005766514067009302, 15.963359405043413, 4.226147711181934e-8 ], [ 1.2892106911686334, 8.82375693605082, -2.223038875116471 ], [ -1.2894101479513536, 12.45807443250781, 2.2230388735451556 ], [ 2.5726657978662804, 12.453970302267821, 4.305903832006299e-8 ], [ -2.572865254648999, 8.82786106629081, -4.463035539651718e-8 ], [ 1.2892106911686338, 8.823756936050822, 2.2230389612345505 ], [ -1.2894101479513531, 12.458074432507813, -2.223038962805865 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "13642", "alex_mp_id": "alex<agm004686971>", "alex_mp_split": "val", "chemical_system": "Dy-Tb-Te-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -3.39618329432678e-06, "hhi_score": 3981.1435048056487, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.237064361572266, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "96881048163961982916385550516059564204088982109467471628823855232520815480254231959560142750146301875391577706713546072537216609260123945710762312427057", "id": "MD_9688104816396198291638555"}

MD_9688104816396198291638555

2025-07-10T13:10:13

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PO_7954589773542345297339991

null

[ "alex_mp_val_agm004686971" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8028212998206852078124540280802252419027577016164460351909955888211821216364192379504960039257586443936366302168344892191051245342849939431296658804867067

CO_8028212998206852078124540

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

HoNaPt4

A4BC

[ 11, 67, 78, 78, 78, 78 ]

[ "Ho", "Na", "Pt" ]

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

3

6

[ [ 1.5563592264269086, 4.402048651874866, 2.6956932550000006 ], [ 1.5563592264269086, 4.402048651874866, -2.6956932549999997 ], [ -3.1127184528538168, 4.402048651874866, 0 ] ]

[ [ 9.132069440318117e-16, 3.301536488906149, 2.3411361477210234e-15 ], [ 0, 0, 0 ], [ -0.7767362456668655, 6.053837511307877, 1.3453465876614477 ], [ 1.5534724446429555, 6.053837511307876, -2.695693232637395e-8 ], [ -0.7767362456668655, 6.053837511307877, -1.345346641575313 ], [ -1.5563591876225264e-8, 8.250779333305074, -2.695693232637395e-8 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "66800", "alex_mp_id": "alex<agm001180660>", "alex_mp_split": "val", "chemical_system": "Ho-Na-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -3.720178036257458e-05, "hhi_score": 7873.781080281275, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 152.075439453125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "6537986234026600749166585100630197821099918594692737128741564612351194711455093773936930640304414678218654264680525398602430567601320444706894808527954646", "id": "MD_6537986234026600749166585"}

MD_6537986234026600749166585

2025-07-10T13:10:13

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PO_3368007262340680005066789

null

[ "alex_mp_val_agm001180660" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

902115184423992258294490381811783279064291476286088943763062389643148682743962850869881558672132253675716434565125474906773341588575127374118087726719605

CO_9021151844239922582944903

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

AlLiO2

A2BC

[ 3, 13, 8, 8 ]

[ "Al", "Li", "O" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ -1.2493862880663018, -2.403234555288942, -0.7538782035259473 ], [ -2.708597870585985, 0, -0.7538782035259473 ], [ 0, 0, -5.24277977 ] ]

[ [ -1.960328640404276, -1.190285089454807, -3.44232368294068 ], [ -2.6425058522533846, -1.6044938842936114, -6.234119063099899 ], [ -0.28221650068295834, -0.17135804978687744, -4.22880826741863 ], [ -1.0519265111927416, -0.6387155784331743, -1.4633284715321038 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "51739", "alex_mp_id": "alex<agm005104317>", "alex_mp_split": "val", "chemical_system": "Al-Li-O", "dft_bulk_modulus": NaN, "dft_mag_density": 6.2149603165399965e-06, "hhi_score": 1094.2304894275917, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 149.70899963378906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "11335679308107497701009111882884573932397745779236827001367270291901758328171505742391548606357251251694726503153761105446901730277591312127809368967172619", "id": "MD_1133567930810749770100911"}

MD_1133567930810749770100911

2025-07-10T13:10:13

13396745726564728978744896020361663636173801117744456684403548604651082136601581364208344890534754269373190601272174063290381432985012097992547807818428683

PO_1339674572656472897874489

null

[ "alex_mp_val_agm005104317" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10265097300867502187158073084939002925431554403667262762595389568544790479780136144150597849374659300963801447250713581036621665259170486610830385442063444

CO_1026509730086750218715807

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

MgSr3Zn8

A8B3C

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

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

[ 0.08333333333333333, 0.25, 0.6666666666666666 ]

3

12

[ [ -2.4716624759441643, -4.800869241105367, -1.569926224723099 ], [ -5.399764889806042, 0, -1.569926224723099 ], [ 0, 0, -10.07121504 ] ]

[ [ -4.909809588814227, -2.9945463178870204, -3.2551285175682194 ], [ -0.03198924467158836, -0.019510588569775646, -9.96118795880065 ], [ -3.9133252181615212, -2.386779652196285, -6.682538820290024 ], [ -1.0021443205000486, -0.6112187307185524, -6.624337427370583 ], [ -1.7443324923243027, -2.701049641640437, -9.136315884565517 ], [ -3.1629363079661164, -0.29585615945250887, -4.186812692328273 ], [ -4.428597197236537, -2.701049641640437, -9.916738299307301 ], [ -0.48508096198513473, -0.29585615945250887, -3.408253732917451 ], [ -6.382342222407045, -3.892660001550018, -8.261564150978733 ], [ -2.482279808356898, -1.513969477964149, -1.5334077844921619 ], [ -3.199914748643629, -0.3145005751938034, -9.136315884565517 ], [ -1.710829621368972, -2.676706738136028, -4.1868126923282745 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "2164", "alex_mp_id": "alex<agm003586550>", "alex_mp_split": "val", "chemical_system": "Mg-Sr-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 7.032278788128953e-07, "hhi_score": 2214.7918962238887, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.61899948120117, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "1838072972510089957232226750863571776072497693251939158525767341723565093204161477109353293212301815560221560296753548171450457912183356648351236766703680", "id": "MD_1838072972510089957232226"}

MD_1838072972510089957232226

2025-07-10T13:10:13

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PO_9186265125402573645215798

null

[ "alex_mp_val_agm003586550" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

145562894971740319672139597697469144630994584276357625698993957193645985391698887027118251977749466737446886568239648130206760683536840826541137390822653

CO_1455628949717403196721395

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

HgPd4Sr2Tl3

A4B3C2D

[ 38, 38, 81, 81, 81, 80, 46, 46, 46, 46 ]

[ "Hg", "Pd", "Sr", "Tl" ]

[ 0.1, 0.4, 0.2, 0.3 ]

4

10

[ [ 4.56194446, 0, 2.7933853404135003e-16 ], [ -2.7933853404135003e-16, 4.56194446, 2.7933853404135003e-16 ], [ 0, 0, 11.91617156 ] ]

[ [ 2.28097223, 0, 3.0625660771834986 ], [ -1.3966926702067502e-16, 2.28097223, 8.853605482816501 ], [ 0, 0, 5.95808578 ], [ 2.28097223, 0, 10.38053512687138 ], [ -1.3966926702067502e-16, 2.28097223, 1.5356364331286223 ], [ 2.28097223, 2.28097223, 5.95808578 ], [ 2.28097223, 2.28097223, 2.7933853404135003e-16 ], [ 0, 0, 0 ], [ 2.28097223, 0, 7.6725732236898185 ], [ -1.3966926702067502e-16, 2.28097223, 4.243598336310182 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "66930", "alex_mp_id": "alex<agm004538301>", "alex_mp_split": "val", "chemical_system": "Hg-Pd-Sr-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002942081087618, "hhi_score": 6035.70041817118, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 56.557647705078125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "1526146651663299700759200189197118992788954478250909692977536255217006612146670180663077261633103980706543733366689081194541896844677124751631669612827206", "id": "MD_1526146651663299700759200"}

MD_1526146651663299700759200

2025-07-10T13:10:13

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PO_6192705588885341499375577

null

[ "alex_mp_val_agm004538301" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6940802595656045212917182356964813172693082265265903962530492286673997871863610157430521880430231360056170760386306276704046019195575219298465794310476596

CO_6940802595656045212917182

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

BaCd2PbPt

A2BCD

[ 56, 48, 48, 78, 82 ]

[ "Ba", "Cd", "Pb", "Pt" ]

[ 0.2, 0.4, 0.2, 0.2 ]

4

5

[ [ -4.377466981999558, 0, 1.4967324747530735 ], [ -0.5699748996663063, 4.553388254134457, -1.66699550249913 ], [ 0.5699748996663063, -4.553388254134457, -5.48272083750087 ] ]

[ [ -2.724100554069384, 1.9772645904240578, -0.8174122656312424 ], [ -1.4094934940516848, 0.9318948464052689, -4.122320675655746 ], [ -4.2055151567727895, 0.20563757043579772, -5.150079476953227 ], [ -0.6565292484246764, -0.7851447891759509, -1.9201395441691507 ], [ -3.3290411223339644, -1.36369643385709, -2.5866713806848214 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12473173711565014426441870650510381477460432290604526119846778608076502841094019960668346986897272786574196981831506474114220373788051998932091618287964639

1

VASP

PBE

null

{"alex_mp_file_key": "44262", "alex_mp_id": "alex<agm005003107>", "alex_mp_split": "val", "chemical_system": "Ba-Cd-Pb-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 7.593834999874196e-06, "hhi_score": 3605.737978344734, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.99716567993164, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imm2", "hash": "2570786534567664480795746954443110905648153985380042293131332621240033001640848144511650709280434138217864610263362682898083416519082829094522486338040767", "id": "MD_2570786534567664480795746"}

MD_2570786534567664480795746

2025-07-10T13:10:13

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PO_1307375415491874186041122

null

[ "alex_mp_val_agm005003107" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8134297399258393052064384989975363156054956986650270923977073803403775769022805187532275776731052028305859722881021044242390996235968428641970834748708537

CO_8134297399258393052064384

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

AlSc2Zr

A2BC

[ 40, 21, 21, 13 ]

[ "Al", "Sc", "Zr" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 3.18201209, 0, 1.94842046043334e-16 ], [ -1.94842046043334e-16, 3.18201209, 1.94842046043334e-16 ], [ 0, 0, 8.68545728 ] ]

[ [ 0, 0, 4.522141872814067 ], [ 0, 0, 8.437203460202944 ], [ 1.591006045, 1.591006045, 2.2484533120526593 ], [ 1.591006045, 1.591006045, 6.505844468075757 ] ]

[ true, true, true ]

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3

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1

VASP

PBE

null

{"alex_mp_file_key": "20972", "alex_mp_id": "alex<agm003169439>", "alex_mp_split": "val", "chemical_system": "Al-Sc-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0027359145802208, "hhi_score": 3213.413519396579, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 77.02555084228516, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4mm", "hash": "7264889137805144603507365319012003695581500248188934699478181244822950587042744770017074168205931705129511902931485769590709541503083898898035976804662426", "id": "MD_7264889137805144603507365"}

MD_7264889137805144603507365

2025-07-10T13:10:13

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PO_1166072206029851448756265

null

[ "alex_mp_val_agm003169439" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

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CO_1334550959477247165664443

Alex_MP-20_validation

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

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

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

76

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647,222

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4,345

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null

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2025-07-10T09:12:15

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

B4CdO12Sc3

A12B4C3D

[ 21, 21, 21, 48, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "B", "Cd", "O", "Sc" ]

[ 0.2, 0.05, 0.6, 0.15 ]

4

20

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[ [ -5.284016652767689, -2.6425921192521193, -1.334210330082661 ], [ -1.7697198764563005, -3.1898563591291755, 1.4457807883042533 ], [ -3.3428048672829207, 0, -2.0550011533088317 ], [ 0, 0, 0 ], [ -2.971256099254698, -0.2706019879805544, -5.199401859829641 ], [ 1.459295357590774, -5.5618464904007405, -1.6946057416957465 ], [ -4.9146937779545175, -2.9162242391906474, 1.8101903764381475 ], [ -2.1422181732061474, -2.9162242391906474, -1.6946057416957465 ], [ -1.2867171588019388, -2.9162242391906474, -2.776078425966889 ], [ -5.370740744291799, -0.5445960113471663, -1.6946057416957465 ], [ -1.399039608514894, -5.287852467034129, 1.4472159612328195 ], [ 0.3431258331882511, -2.9162242391906474, -4.836427444624313 ], [ -3.755851511320276, -3.662987145972797, 1.8777107376483582 ], [ 1.2812026565265213, -4.679326871266455, -2.7408233809718126 ], [ -3.7832657099830467, -0.17665121648072965, -4.087222521017303 ], [ -5.247156582543079, -2.1694613324084986, 0.6980110376258096 ], [ 0.5639009523905445, -5.655797261900565, -0.6483881024196814 ], [ -1.9121388443075475, -1.1531216071148396, -5.266922221039852 ], [ -3.253534887304661, -2.099866282509546, -1.6946057416957465 ], [ -1.886402473511842, -3.732582195871749, -0.6131330574246047 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "47928", "alex_mp_id": "alex<agm004706948>", "alex_mp_split": "val", "chemical_system": "B-Cd-O-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0044727606989156, "hhi_score": 1938.8464043155705, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 124.4024887084961, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R32", "hash": "11849979777998843999473635571597278090824292785882889892704099907927917282262865704009843804171996811696471291492554335247819011616954318337469424683854223", "id": "MD_1184997977799884399947363"}

MD_1184997977799884399947363

2025-07-10T13:10:13

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PO_5029395545648047466675318

null

[ "alex_mp_val_agm004706948" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10059897836178269780679574516559464422816074884237730694351798700066783035853908609779054213788923185214664032179447268702999929734790613332506369068676862

CO_1005989783617826978067957

Alex_MP-20_validation

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

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

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

76

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4,345

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null

0

2025-07-10T09:12:15

[ [ 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

Dy2Hg2Rb2S6

DyHgRbS3

A3BCD

[ 37, 37, 66, 66, 80, 80, 16, 16, 16, 16, 16, 16 ]

[ "Dy", "Hg", "Rb", "S" ]

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

4

12

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[ [ 3.107920455, 1.8240106495624728, 1.7921108871862412 ], [ 1.0359734849999995, 6.575999599691054, 5.472871978771863 ], [ 3.1079204549999995, 5.6075134459948615, -0.5182612438812612 ], [ 1.0359734849999997, 2.7924968032586652, 7.783244109839366 ], [ 3.107920455, 0.8000326001579694, 5.935652563395932 ], [ 1.0359734849999995, 7.599977649095557, 1.3293303025621734 ], [ 1.0359734849999995, 7.40397533794378, -1.1680867119045695 ], [ 3.107920455, 0.9960349113097465, 8.433069577862675 ], [ 3.1079204549999995, 6.458449268262282, 2.3866214361482183 ], [ 1.0359734849999997, 1.941560980991244, 4.878361429809887 ], [ 1.0359734849999997, 3.918907853646563, 0.1354286291328436 ], [ 3.1079204549999995, 4.481102395606963, 7.129554236825261 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "52209", "alex_mp_id": "alex<agm005026132>", "alex_mp_split": "val", "chemical_system": "Dy-Hg-Rb-S", "dft_bulk_modulus": NaN, "dft_mag_density": -2.5751028366630183e-05, "hhi_score": 3184.1613296893565, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 21.349533081054688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "5774853405493804941744577709389775448954302791349149740175210988229492651108160403199702932778693438812489124434816140413361015999415944794604398387674143", "id": "MD_5774853405493804941744577"}

MD_5774853405493804941744577

2025-07-10T13:10:13

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PO_7588199134321418554302155

null

[ "alex_mp_val_agm005026132" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5877719104420911982404655491785255966595322028769999210559160430039367579884979633369276156624374887568059646862755864982344743102464121267712419764394690

CO_5877719104420911982404655

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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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Co2MnNiTe6

A6B2CD

[ 25, 27, 27, 28, 52, 52, 52, 52, 52, 52 ]

[ "Co", "Mn", "Ni", "Te" ]

[ 0.2, 0.1, 0.1, 0.6 ]

4

10

[ [ -1.9138765602367331, -5.507515956071484, -3.265488388399685 ], [ -5.8305793446454, 0, -3.265488388399685 ], [ 0, 0, -6.68274419 ] ]

[ [ -6.415900922298005, -4.562706165045665, -10.94691810233334 ], [ -3.9079457702971783, -2.779158917000941, -6.667802825184611 ], [ -0.02791326497340771, -0.019850684685308026, -0.047626082343423214 ], [ -2.5244155283592997, -1.7952531427583958, -4.307200248240403 ], [ -3.1890664156668693, -5.016383110538491, -7.742157653408515 ], [ -6.444200085800574, -3.262025972436744, -6.565570885671572 ], [ -3.927972711568053, -1.365746977466821, -8.830685976535412 ], [ -4.518948481565377, -0.5332276161126417, -5.468375769632002 ], [ -1.3449503188422292, -2.2458655411477846, -6.614798352063101 ], [ -3.8001174610874946, -4.0935295826231455, -4.405733022511996 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "40901", "alex_mp_id": "alex<agm004960592>", "alex_mp_split": "val", "chemical_system": "Co-Mn-Ni-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0143158671989576, "hhi_score": 4268.997168166552, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 70.91493225097656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3", "hash": "676206600548190713410386173688955095633727161738103601617317083595253993338680069965944005104886285761192977501590173511688909065846706942695166586798228", "id": "MD_6762066005481907134103861"}

MD_6762066005481907134103861

2025-07-10T13:10:13

8733547990299140255029933712619281184509786160529216943813312758049373403774081950627248550698144613884606064864037570828999411818192308534423969721305910

PO_8733547990299140255029933

null

[ "alex_mp_val_agm004960592" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

13054921531411799076694672587086370160474679694534686841490281149758126971620674357379773804794704218481349763010247988099913885557017007316803931506091686

CO_1305492153141179907669467

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

Cd2Cs3Pb4

A4B3C2

[ 55, 55, 55, 48, 48, 82, 82, 82, 82 ]

[ "Cd", "Cs", "Pb" ]

[ 0.2222222222222222, 0.3333333333333333, 0.4444444444444444 ]

3

9

[ [ 5.014483991695502, 0, 0.003288507632163733 ], [ 2.50067596622915, 7.294670891921741, 1.623749982905176 ], [ 0, 0, 11.30556424 ] ]

[ [ 2.504305407324288, 1.7138536014800274, 7.18937845313994 ], [ 0, 0, 0 ], [ 5.010854550600364, 5.580817290441713, 5.743224277397401 ], [ 2.506963285180549, 2.3332586233081773, 2.637101029315993 ], [ 5.008196672744103, 4.9614122686135635, 10.295501701221347 ], [ 5.013708598014079, 4.133703688557471, 1.992584488770036 ], [ 2.500487452395683, 5.690203652441019, 8.894071260102361 ], [ 5.014672505528969, 1.604467239480722, 4.038531470434979 ], [ 2.5014513599105728, 3.16096720336427, 10.940018241767305 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8751037881808112573098457006746687386068533771538201692117162162017275593787290466656400457915649953701424198093912827961826090811329229973450865366407344

1

VASP

PBE

null

{"alex_mp_file_key": "26238", "alex_mp_id": "alex<agm003332561>", "alex_mp_split": "val", "chemical_system": "Cd-Cs-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0011745607182933, "hhi_score": 2875.643074362689, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.674894332885746, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4616372686764357896940263307445562041356821682873278758809883123539651086479959144352003278067595301630771023989582981406546407302861259903721170008850604", "id": "MD_4616372686764357896940263"}

MD_4616372686764357896940263

2025-07-10T13:10:13

5866412654964834926985163526288923614301418418524883993904846446107595986551220531605664774127509684629861942707191155146056105281851405935991713856486650

PO_5866412654964834926985163

null

[ "alex_mp_val_agm003332561" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2892363056551413384803758354434179786404978074326222254931005662457288749539937296537780595706679405310783435845048581232886288377489443742463334044865592

CO_2892363056551413384803758

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

Cu2Mg2P2

CuMgP

ABC

[ 12, 12, 29, 29, 15, 15 ]

[ "Cu", "Mg", "P" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

6

[ [ 3.85988897, 0, 2.3635003360873373e-16 ], [ -2.3635003360873373e-16, 3.85988897, 2.3635003360873373e-16 ], [ 0, 0, 6.17408913 ] ]

[ [ -1.1817501680436686e-16, 1.929944485, 2.055612039598177 ], [ 1.929944485, 0, 4.118477090401822 ], [ 1.9299444849999998, 1.929944485, 2.3635003360873373e-16 ], [ 0, 0, 0 ], [ -1.1817501680436686e-16, 1.929944485, 4.641145223110885 ], [ 1.929944485, 0, 1.5329439068891144 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7223038112687938396101035120849261862340154715820074468181175654786782377409099531739900342695765463648186204688695045197913336451479561635627572557907326

1

VASP

PBE

null

{"alex_mp_file_key": "57022", "alex_mp_id": "alex<agm002160974>", "alex_mp_split": "val", "chemical_system": "Cu-Mg-P", "dft_bulk_modulus": NaN, "dft_mag_density": 3.249727774563046e-05, "hhi_score": 2233.858345114969, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 86.63192749023438, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/nmm", "hash": "8306995883935228766081617185499358023890167308414606357728011135486705515172254692032597597163595445629841570837275676644240235777734274864580974546974796", "id": "MD_8306995883935228766081617"}

MD_8306995883935228766081617

2025-07-10T13:10:13

6584425820810126024547964372589796181824380611879090097743735206647857723460756399031014445657579081262554425648334364488757364424215311659732275501276362

PO_6584425820810126024547964

null

[ "alex_mp_val_agm002160974" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

516690550377068914928663692921876158078000864598306411157601674201973196946402103953440954233428772970086701860082341826969034757933267119313114062115770

CO_5166905503770689149286636

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

Hg12In2Na4Tl2

Hg6InNa2Tl

A6B2CD

[ 11, 11, 11, 11, 81, 81, 49, 49, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80 ]

[ "Hg", "In", "Na", "Tl" ]

[ 0.6, 0.1, 0.2, 0.1 ]

4

20

[ [ 7.89823874, 0, 4.836276395921312e-16 ], [ -1.5368521103181187, 8.007221650242592, 4.992501887742347e-16 ], [ 0, 0, 8.79068736 ] ]

[ [ 2.452566177841782, 0.47576508879246404, 7.552577327601196 ], [ 0.7281271369991582, 3.527845736328832, 3.157233647601197 ], [ 5.633259492682724, 4.479375913913761, 5.633453712398804 ], [ 3.908820451840098, 7.531456561450127, 1.238110032398804 ], [ 0, 0, 4.39534368 ], [ 3.1806933148409406, 4.003610825121296, 4.91438914183183e-16 ], [ 3.94911937, 0, 4.39534368 ], [ -0.7684260551590594, 4.003610825121296, 2.4962509438711737e-16 ], [ 5.72872580322998, 2.3695384280757197, 2.981322851212743 ], [ 0.1217013859448583, 1.1966785549788068, 0.9433792070539201 ], [ 2.953036797911922, 1.477092017675818, 1.8819768955321154 ], [ 0.22765651692901873, 2.5265188074454783, 6.277320575532115 ], [ 3.0589919288960825, 2.806932270142489, 5.338722887053921 ], [ 5.3502062516109605, 1.6340723970455764, 7.376666531212742 ], [ 1.0111803780709203, 6.373149253197015, 1.4140208287872582 ], [ 3.302394700785799, 5.200289380100102, 3.4519644729460808 ], [ 6.133730112752862, 5.480702842797114, 2.5133667844678853 ], [ 6.239685243737023, 6.810543095263785, 7.847308152946081 ], [ 3.40834983176996, 6.530129632566774, 6.908710464467886 ], [ 0.6326608264519014, 5.6376832221668725, 5.809364508787258 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "22975", "alex_mp_id": "alex<agm004972808>", "alex_mp_split": "val", "chemical_system": "Hg-In-Na-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 4.37090463625244e-08, "hhi_score": 3386.256552922577, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 21.69358253479004, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "11960141641180043917888393719102193405293900538181255497661040990213034327783479435702971831671551560604431334283894570264200587082054611808777803079675582", "id": "MD_1196014164118004391788839"}

MD_1196014164118004391788839

2025-07-10T13:10:13

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PO_1004571507253191735441280

null

[ "alex_mp_val_agm004972808" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11566848462559152065632225632495802874484169955496673637156354126902543711192544265431283460563204597548610190331620810457976284733254246152434007387849417

CO_1156684846255915206563222

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

AgRh4Sm2Sn3

A4B3C2D

[ 62, 62, 47, 50, 50, 50, 45, 45, 45, 45 ]

[ "Ag", "Rh", "Sm", "Sn" ]

[ 0.1, 0.4, 0.2, 0.3 ]

4

10

[ [ 4.21807466, 0, 2.58282581546678e-16 ], [ -2.58282581546678e-16, 4.21807466, 2.58282581546678e-16 ], [ 0, 0, 11.89552714 ] ]

[ [ 2.10903733, 0, 3.164341783770169 ], [ -1.29141290773339e-16, 2.10903733, 8.731185356229833 ], [ 2.10903733, 2.10903733, 5.94776357 ], [ 0, 0, 5.94776357 ], [ 2.10903733, 0, 10.357753567193726 ], [ -1.29141290773339e-16, 2.10903733, 1.5377735728062767 ], [ 2.10903733, 2.10903733, 2.58282581546678e-16 ], [ 0, 0, 0 ], [ 2.10903733, 0, 7.753930330768341 ], [ -1.29141290773339e-16, 2.10903733, 4.141596809231659 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "25931", "alex_mp_id": "alex<agm004525968>", "alex_mp_split": "val", "chemical_system": "Ag-Rh-Sm-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 6.298221523770044e-07, "hhi_score": 4204.5927530148165, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 98.49884033203124, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "7774107852517516466247167934908772795421329754481760180557639725417131366711918807364545686262395060685702062236306667584749692430718069945923232616102207", "id": "MD_7774107852517516466247167"}

MD_7774107852517516466247167

2025-07-10T13:10:13

1911879389062981041997191372571576999431706077210284005884308464588592457116773973286623149053359816777034858767784317449773321196361841443267058536346868

PO_1911879389062981041997191

null

[ "alex_mp_val_agm004525968" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10413227380021501727763654415470784397814650862500728223979778193759749823524775854408018246857137418829878519176080965890435655818396632966475765931392524

CO_1041322738002150172776365

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

BeTi3

A3B

[ 22, 22, 22, 4 ]

[ "Be", "Ti" ]

[ 0.25, 0.75 ]

2

4

[ [ 3.90951136, 0, 2.393885286627108e-16 ], [ -2.393885286627108e-16, 3.90951136, 2.393885286627108e-16 ], [ 0, 0, 3.90951136 ] ]

[ [ -1.196942643313554e-16, 1.95475568, 1.9547556800000003 ], [ 1.95475568, 0, 1.9547556800000003 ], [ 1.9547556799999999, 1.95475568, 2.393885286627108e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "21122", "alex_mp_id": "alex<agm001190264>", "alex_mp_split": "val", "chemical_system": "Be-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": -7.217584577582059e-05, "hhi_score": 1741.72587529169, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 124.49006652832033, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pm-3m", "hash": "5909718511816284935282041218128272314418848342825261900049412704393900273657142670505334841505221018519515049114743347924020286207925124506831024652983509", "id": "MD_5909718511816284935282041"}

MD_5909718511816284935282041

2025-07-10T13:10:13

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PO_8162653019297419730547702

null

[ "alex_mp_val_agm001190264" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9253519158921576783349186370954176458079118881084075223856048926938281663119741414004407988781378277421065917430543602776544410240311029202182282721985252

CO_9253519158921576783349186

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

Cs3Er3S8Ti

A8B3C3D

[ 55, 55, 55, 68, 68, 68, 22, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Cs", "Er", "S", "Ti" ]

[ 0.2, 0.2, 0.5333333333333333, 0.06666666666666667 ]

4

15

[ [ -2.8053668797157276, -6.550685338923459, -3.286154185754339 ], [ -7.1261182799187885, 0, -3.286154185754339 ], [ 0, 0, -9.3696716 ] ]

[ [ 0, 0, -4.6848358 ], [ -3.5630591399593943, 0, -6.327912892877169 ], [ -1.4026834398578638, -3.2753426694617294, -6.327912892877169 ], [ -4.965742579817258, -3.2753426694617294, -12.655825785754338 ], [ -1.4026834398578638, -3.2753426694617294, -1.6430770928771696 ], [ -3.5630591399593943, 0, -11.01274869287717 ], [ 0, 0, 0 ], [ -7.2189272206608, -4.76151551827707, -12.454566972607997 ], [ -2.7125579389737147, -1.789169820646387, -3.48741299890068 ], [ -2.0935807085856353, -1.3809000600761707, -9.158747874205226 ], [ -7.837904451048879, -5.169785278847287, -6.783232097303452 ], [ -5.927221695125589, -1.3809000600761707, -10.926601687423329 ], [ -4.0042634645089255, -5.169785278847287, -5.015378284085347 ], [ -3.602785163227732, -4.904975134158374, -10.926601687423329 ], [ -6.328699996406783, -1.6457102047650847, -5.015378284085349 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "40927", "alex_mp_id": "alex<agm004681611>", "alex_mp_split": "val", "chemical_system": "Cs-Er-S-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 2.382316267469634e-05, "hhi_score": 3552.9785293187183, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 25.681072235107425, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "4574465679990243435020322214120531552709427200062641598916382050073751128631805323729640562085779221479968053813198905709876534897921209721783611885347989", "id": "MD_4574465679990243435020322"}

MD_4574465679990243435020322

2025-07-10T13:10:13

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PO_5600890093466526055572798

null

[ "alex_mp_val_agm004681611" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11871806605333396634698903641176073651256002556132834580682709178159157383388759180188518220952157379141834945776278351323063205437257573822699072453486051

CO_1187180660533339663469890

Alex_MP-20_validation

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

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

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

76

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647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Sc12Se4

Sc3Se

A3B

[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 34, 34, 34, 34 ]

[ "Sc", "Se" ]

[ 0.75, 0.25 ]

2

16

[ [ -5.150301835395897, 0, -1.7722613592214846 ], [ -2.5751509168702564, -7.9142217522903, -0.8861306791921612 ], [ -5.150301835395897, 0, 6.597418190778516 ] ]

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[ true, true, true ]

[ 1, 1, 1 ]

3

9682135553277023915720480587642863776191036003903011404180749424951911230655666602127800904788209357925827249975421317704647381609368069718745740903514241

1

VASP

PBE

null

{"alex_mp_file_key": "41266", "alex_mp_id": "alex<agm003296519>", "alex_mp_split": "val", "chemical_system": "Sc-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 3.0009665636805125e-05, "hhi_score": 3539.900043650091, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 64.18724822998047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4", "hash": "7614777986172880893899433094497043274993386547627136275555366621929950185567306972340174976817107160134108582771772656282461350664462355047098102495520967", "id": "MD_7614777986172880893899433"}

MD_7614777986172880893899433

2025-07-10T13:10:13

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PO_8199223623932361998340854

null

[ "alex_mp_val_agm003296519" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9629715561828047952197857577035412308580840852493861284363674382219994145995846427646864302983817808406690676869938865508892049285845065620903045790533051

CO_9629715561828047952197857

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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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Cu5Pt3

A5B3

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

[ "Cu", "Pt" ]

[ 0.625, 0.375 ]

2

8

[ [ 3.80420148, 0, 2.329401582896812e-16 ], [ -3.252439390260861e-16, 5.311636616411093, -0.18516999675635953 ], [ 0, 0, 5.31486326 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 2.65743163 ], [ -1.6262196951304305e-16, 2.6558183082055464, -0.09258499837817977 ], [ 1.90210074, 1.3290413825639273, 1.2835167612269032 ], [ 1.9021007399999998, 3.982595233847165, 3.8461765020167373 ], [ -1.6262196951304305e-16, 2.6558183082055464, 2.5648466316218204 ], [ 1.9021007399999998, 4.0327868535411815, 1.1390388552663449 ], [ 1.90210074, 1.278849762869911, 3.9906544079772956 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "21275", "alex_mp_id": "alex<agm003264635>", "alex_mp_split": "val", "chemical_system": "Cu-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 1.222869130402446e-05, "hhi_score": 6425.80715894669, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 172.25892639160156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "11755418483169912754028416570972063879118057086723852226121389986843527437377573335359023900492605283230627818042508875926369443681199186246946272031659092", "id": "MD_1175541848316991275402841"}

MD_1175541848316991275402841

2025-07-10T13:10:13

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PO_1027915781595314651462811

null

[ "alex_mp_val_agm003264635" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6863707088228344059166703249254964885016277184596275740317766343018776143428103640171475249050214216013827700706222687710070663696742827830367232057464471

CO_6863707088228344059166703

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

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

As4CaLaSm2

A4B2CD

[ 20, 57, 62, 62, 33, 33, 33, 33 ]

[ "As", "Ca", "La", "Sm" ]

[ 0.5, 0.125, 0.125, 0.25 ]

4

8

[ [ 1.0834707526474685, -5.384916220054985, 2.4395338901793915 ], [ 5.492834565946233, 0, -2.4395338901793915 ], [ -1.0834707526474685, 5.384916220054985, 4.964043759820608 ] ]

[ [ 3.2881526592968506, -2.6924581100274927, 1.5645679044450332e-16 ], [ 0, 0, 0 ], [ 1.6440763296484253, -1.346229055013747, 3.7017888250000004 ], [ 3.848758236297809, 1.3462290550137461, 1.2622549348206082 ], [ 6.034569942269967, -2.6924581100274927, -1.2197669450896957 ], [ 2.7464172829731166, 4.725563871108894e-33, -1.2197669450896955 ], [ 1.0970758642761458, 1.3397990881028652, 2.470167048445726 ], [ 4.395758701670087, -1.3397990881028645, 2.4938767113748828 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4251892296161000498543571225865977108001340282668508899795466310157900993020495729419810548573863939411094368208777369057723991337541139409230934461454227

1

VASP

PBE

null

{"alex_mp_file_key": "61601", "alex_mp_id": "alex<agm004838468>", "alex_mp_split": "val", "chemical_system": "As-Ca-La-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -5.3956780241559455e-05, "hhi_score": 3363.78705691928, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.48795700073242, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "8929485371562770446508648927889479173587736579655365930992572279638084628003050155273002040316572694386419544293384410279459635461662020982496127846053204", "id": "MD_8929485371562770446508648"}

MD_8929485371562770446508648

2025-07-10T13:10:13

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PO_1249853231433903741766111

null

[ "alex_mp_val_agm004838468" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6976483063164354657677718167111128511325201764161036063569578602677986557668740776123766996916606666829567658933896533061449787707841614436477445741668052

CO_6976483063164354657677718

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

Sc4Y2

Sc2Y

A2B

[ 39, 39, 21, 21, 21, 21 ]

[ "Sc", "Y" ]

[ 0.6666666666666666, 0.3333333333333333 ]

2

6

[ [ 4.49215931110112, 0, -1.4819281133435043 ], [ -2.942851522814556e-16, 4.80604126, 2.942851522814556e-16 ], [ 0, 0, 7.5494911 ] ]

[ [ 4.108582856766411, 1.201510315, 4.904830032980701 ], [ 0.3835764543347091, 3.6045309449999996, 1.162732953675795 ], [ 2.639151007334771, 1.201510315, 0.45055064404993433 ], [ 1.8530083037663485, 3.6045309449999996, 5.617012342606562 ], [ 1.1168746535719454, 1.201510315, 3.385575143618885 ], [ 3.3752846575291744, 3.6045309449999996, 2.681987843037611 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "16912", "alex_mp_id": "alex<agm003198746>", "alex_mp_split": "val", "chemical_system": "Sc-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004998688239324, "hhi_score": 3555.344411872844, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 64.50391387939453, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "4516657554873675426399854006732190453153917815301501969559116284056970229431763182282026768774689454414783371270114267147096362604318776491355817901859566", "id": "MD_4516657554873675426399854"}

MD_4516657554873675426399854

2025-07-10T13:10:13

3899757800497813105779763606312057211178996913990407761554505050523106896787964643990566075262177220672069867315633793516530954548121720410455667065868750

PO_3899757800497813105779763

null

[ "alex_mp_val_agm003198746" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8697200799863323682472997310157033470933287173102828233440950035765732682721133741571266621025212210837202834428377355365636152477250938019788565414515868

CO_8697200799863323682472997

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

Au7Pb2Si2Tb

A7B2C2D

[ 65, 14, 14, 82, 82, 79, 79, 79, 79, 79, 79, 79 ]

[ "Au", "Pb", "Si", "Tb" ]

[ 0.5833333333333334, 0.16666666666666666, 0.16666666666666666, 0.08333333333333333 ]

4

12

[ [ 4.592546418848615, 0, 0.303483862955937 ], [ -0.013357248277618885, 4.592526994280783, 0.303483862955937 ], [ 0, 0, 12.68753525 ] ]

[ [ 0, 0, 0 ], [ 1.9290838139296511, 1.9347026645324947, 3.2350118767512486 ], [ 2.6501053566413453, 2.657824329748289, 10.059491099160624 ], [ 0.4244033278068817, 0.42563948917896793, 8.075824450575086 ], [ 4.154785842764114, 4.1668875051018155, 5.218678525336788 ], [ 2.289594585285498, 2.2962634971403917, 0.303483862955937 ], [ 2.9606556630138363, 2.9692791773146743, 7.6676733669363575 ], [ 1.6185335075571599, 1.623247816966109, 5.626829608975516 ], [ 0.2500814370856523, 2.3749386281826554, 10.834553181442214 ], [ 2.3742012307363596, 0.2569877988911051, 10.834553181442214 ], [ 2.204987939834637, 4.3355391953896785, 2.4599497944696607 ], [ 4.329107733485344, 2.2175883660981284, 2.4599497944696607 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9571397555571828205002574880432814885376880687044525163273304733183134827628061671625130297964113508931743833077702763259523715209639079298803537988120183

1

VASP

PBE

null

{"alex_mp_file_key": "63250", "alex_mp_id": "alex<agm004591929>", "alex_mp_split": "val", "chemical_system": "Au-Pb-Si-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002608664977049, "hhi_score": 1331.2631144190264, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 75.20237731933594, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "445985971377609637405903636534946737633708928522055416494212192614423002756895305251831168226090022124156396359523479472798969302996426512592224118734620", "id": "MD_4459859713776096374059036"}

MD_4459859713776096374059036

2025-07-10T13:10:13

2790757453259379061280720304346507686608697865944400079279036381787388360191635806397782325571993482173949100212739683517311208425530668956127343738409086

PO_2790757453259379061280720

null

[ "alex_mp_val_agm004591929" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1149747576146202774049649909075445912493829222864550786746788838713120908493790843442899028356962639092819296426062059829177559570339978728201424554463911

CO_1149747576146202774049649

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

CdCoLa2Li

A2BCD

[ 3, 57, 57, 48, 27 ]

[ "Cd", "Co", "La", "Li" ]

[ 0.2, 0.2, 0.4, 0.2 ]

4

5

[ [ 5.16352814, 0, 3.1617491044791436e-16 ], [ -3.198031372296378e-16, 5.22278158, 3.198031372296378e-16 ], [ 0, 0, 5.22278158 ] ]

[ [ 2.58176407, 2.61139079, 2.6113907900000006 ], [ -1.599015686148189e-16, 2.61139079, 1.599015686148189e-16 ], [ 0, 0, 2.61139079 ], [ 2.58176407, 0, 1.5808745522395718e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7584512171414625584560891961468396494034935302303948566655338164239649824147001302237805139081788203910320769268899519656922491033719247873241000966626377

1

VASP

PBE

null

{"alex_mp_file_key": "14228", "alex_mp_id": "alex<agm001615533>", "alex_mp_split": "val", "chemical_system": "Cd-Co-La-Li", "dft_bulk_modulus": NaN, "dft_mag_density": -2.920881997157777e-06, "hhi_score": 2621.4211188174177, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.71650695800781, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "2433677781528262081853494386076606425852512837933526501992842764471746671885683771881850048882314898862571596211441369713102727427192355840764155674691105", "id": "MD_2433677781528262081853494"}

MD_2433677781528262081853494

2025-07-10T13:10:13

4689503516153277880380308566673519291499954948383353894956663203138612371659718354543965810929865212205176720482502637256200522636660070736585037268238596

PO_4689503516153277880380308

null

[ "alex_mp_val_agm001615533" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12341114569603870196821175608021672273668823904574956868883066358904170877038461494468560284084514134488165923913668812534619233061328663992763605461426435

CO_1234111456960387019682117

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

Na2Pb3Tl2

A3B2C2

[ 11, 11, 81, 81, 82, 82, 82 ]

[ "Na", "Pb", "Tl" ]

[ 0.2857142857142857, 0.42857142857142855, 0.2857142857142857 ]

3

7

[ [ 3.39566198, 0, 2.0792432873966818e-16 ], [ -3.1940791868305566e-16, 5.216327171318945, -1.1890501066427874 ], [ 0, 0, 12.03646051 ] ]

[ [ -2.7183010011940603e-16, 4.439322428453081, 7.438713770900005 ], [ -4.7577818563649656e-17, 0.7770047428658645, 3.4086966324572066 ], [ 1.6978309899999997, 3.723273650543653, 4.29742924959124 ], [ 1.69783099, 1.4930535207752929, 6.549981153765972 ], [ 1.6978309899999997, 2.9803304808410664, 1.0381599581532832 ], [ 1.6978309899999997, 2.2359966904778785, 9.80925044520393 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11975740201958411932393575074131808556071124874762138344227850902761961706449600447005936965350132547392652755976698892818531927052444335015162622974482067

1

VASP

PBE

null

{"alex_mp_file_key": "9518", "alex_mp_id": "alex<agm003306417>", "alex_mp_split": "val", "chemical_system": "Na-Pb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001950873207938, "hhi_score": 3529.396848454654, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 23.75149345397949, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "10854543541841664032127452640137265660168275950237179753803840644568834356162192344413778910553634073625106546276760752360638299098464369722020125657513094", "id": "MD_1085454354184166403212745"}

MD_1085454354184166403212745

2025-07-10T13:10:13

12218929434585588657619741685257454831418587638151195187263170579559007351201059147125648265486437628004093038628734588172075053175812996478854301711567427

PO_1221892943458558865761974

null

[ "alex_mp_val_agm003306417" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

13114641008624387552007864733428521344506462293946774197593820515756514918993626620728615697394965299690832421344499526440030851859415109069058206273727234

CO_1311464100862438755200786

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

GaRuSrZn2

A2BCD

[ 38, 30, 30, 31, 44 ]

[ "Ga", "Ru", "Sr", "Zn" ]

[ 0.2, 0.2, 0.2, 0.4 ]

4

5

[ [ 4.77567821, 0, 2.9242595168171304e-16 ], [ -2.9943279773455784e-16, 4.89010869, 2.9943279773455784e-16 ], [ 0, 0, 4.89010869 ] ]

[ [ 2.387839105, 2.445054345, 2.4450543450000004 ], [ -1.4971639886727892e-16, 2.445054345, 1.4971639886727892e-16 ], [ 0, 0, 2.445054345 ], [ 2.387839105, 0, 1.4621297584085652e-16 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11914265013335068683088389377968350043577569005229933501235199888672110144555962191659922415072932057578561656685651715544261280146679491662937769054602904

1

VASP

PBE

null

{"alex_mp_file_key": "40914", "alex_mp_id": "alex<agm001619457>", "alex_mp_split": "val", "chemical_system": "Ga-Ru-Sr-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001070169163424, "hhi_score": 3731.5833014328255, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 65.7042236328125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1697835754386740778325985553196854260847495288884921596994700380656761124955372897252355138164106328671399328540864913502534654763840967612589105393503100", "id": "MD_1697835754386740778325985"}

MD_1697835754386740778325985

2025-07-10T13:10:13

4574615810354270977033903435044920077263166853556776975360437335964510269207736440439651908390746308658618130012845541776334240889263955216528809376913625

PO_4574615810354270977033903

null

[ "alex_mp_val_agm001619457" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9764003572219289148678585487869927093533728129568008178655561524854660269688860459387387111503392991385309829294119230671515883602376069318777699301769709

CO_9764003572219289148678585

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

As3I4PPr8

A8B4C3D

[ 59, 59, 59, 59, 59, 59, 59, 59, 33, 33, 33, 15, 53, 53, 53, 53 ]

[ "As", "I", "P", "Pr" ]

[ 0.1875, 0.25, 0.0625, 0.5 ]

4

16

[ [ -2.741278675870651, -7.146229844170883, -4.076750802148084 ], [ -7.653966929932593, 0, -4.076750802148084 ], [ 0, 0, -9.22341229 ] ]

[ [ -4.08744692182374, -5.538890394596574, -5.989105724818615 ], [ -6.635384682469918, -1.832539019427457, -5.989105724818616 ], [ -7.604561255819462, -5.227768987759619, -13.392920728474147 ], [ -8.057133242421779, -5.538890394596574, -8.103489290873148 ], [ -2.338112363381465, -1.6073394495743092, -9.273424603423019 ], [ -2.7906843499837826, -1.9184608564112644, -3.9839931658220205 ], [ -3.759860923333326, -5.313690824743427, -11.38780816947755 ], [ -6.307798683979504, -1.6073394495743092, -11.387808169477552 ], [ -3.8269834649662964, 0, -11.261787691074042 ], [ -1.3706393379353254, -3.5731149220854417, -2.038375401074042 ], [ -5.197622802901622, -3.5731149220854417, -13.300163092148084 ], [ 0, 0, 0 ], [ -5.197622802901622, -3.5731149220854417, -8.688456947148083 ], [ 0, 0, -4.611706145 ], [ -1.3706393379353254, -3.5731149220854417, -6.650081546074042 ], [ -3.8269834649662964, 0, -6.650081546074042 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "11567", "alex_mp_id": "alex<agm004735754>", "alex_mp_split": "val", "chemical_system": "As-I-P-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 6.3430012081346965e-09, "hhi_score": 3696.200000973016, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 42.558223724365234, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8087108323859394076189878399288377459346717225350663225503220859075513364148209125910953843341812172468657102300225402129483331831888379904713994743719405", "id": "MD_8087108323859394076189878"}

MD_8087108323859394076189878

2025-07-10T13:10:13

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PO_1192517403132863623700546

null

[ "alex_mp_val_agm004735754" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12646968439262578408721782649100587537128278000724862537603405434335501991988151441681472277659558555882079031022504675919514274544593732074203173602890951

CO_1264696843926257840872178

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Er2MgPd2

A2B2C

[ 68, 68, 12, 46, 46 ]

[ "Er", "Mg", "Pd" ]

[ 0.4, 0.2, 0.4 ]

3

5

[ [ 4.110895541633841, 0, 1.8336852955051275 ], [ 1.3565794066223968, 4.745089386463006, 2.4836190465860697 ], [ 0, 0, 5.52490222 ] ]

[ [ 1.2356109753552487, 1.412401004854462, 2.7548153011754533 ], [ 4.23186397290099, 3.332688381608544, 7.087391260915744 ], [ 0, 0, 0 ], [ 3.0509748299856145, 3.482188259189006, 4.2098963825494 ], [ 2.416500118270623, 1.2629011272739994, 5.632310179541798 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3398583147231819521671978701308569170682448757384618095926450626724953970288494113072184221043893807104357087503163094116375506111798234164292254731175985

1

VASP

PBE

null

{"alex_mp_file_key": "46325", "alex_mp_id": "alex<agm002287133>", "alex_mp_split": "val", "chemical_system": "Er-Mg-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -1.0915649460899885e-05, "hhi_score": 4813.81215856195, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 81.1573715209961, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "4120852978164599349195166803067562971753696611889033655191407042209460100793846810174700547793645395074025427812427086957486926062708884070490344609792328", "id": "MD_4120852978164599349195166"}

MD_4120852978164599349195166

2025-07-10T13:10:13

1537227466171310963136691413729712818253705940874079157022748103891071318183188518828228227741607078435380436714794879361569141495915880265496099321154761

PO_1537227466171310963136691

null

[ "alex_mp_val_agm002287133" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1166435068457511082668127872542724021229440289897019404380756746514110386512142526800312565547741784882019932147585484274593035061225755492084259319563550

CO_1166435068457511082668127

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

C4Dy2Na2O12

C2DyNaO6

A6B2CD

[ 11, 11, 66, 66, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "C", "Dy", "Na", "O" ]

[ 0.2, 0.1, 0.1, 0.6 ]

4

20

[ [ 1.986050985702471, -5.868871236447217, 1.094561635068083 ], [ -6.195808914726731, 0, 1.094561635068083 ], [ 0, 0, -6.96520531 ] ]

[ [ 1.1689949105118003, -5.282794603920248, -4.129342347431917 ], [ -5.378752839536061, -0.5860766325269681, -0.6467396924319163 ], [ -2.7539937742935954, -2.4688237301395177, -4.129342347431917 ], [ -1.4557641547306641, -3.400047506307699, -0.6467396924319163 ], [ -4.257555903539111, -3.438319530726107, -0.08936636660542559 ], [ -2.317618959273129, -0.7338314521531883, -1.2041130182584086 ], [ 0.04779797451485096, -2.43055170572111, -4.6867156732584085 ], [ -1.892138969751131, -5.135039784294029, -3.5719690216054256 ], [ -3.1335947455075366, -0.30731023733627594, -4.6476218906695825 ], [ -4.9231296261456885, -2.802121094555933, -3.611062804194251 ], [ -1.076163183516724, -5.561560999110941, -0.12846014919425125 ], [ 0.7133716971214279, -3.0667501418912844, -1.1650192356695828 ], [ -2.939210014028954, -5.000848102161376, -4.31139574141828 ], [ -0.41494873418569284, -1.481746845433465, -3.947288953445555 ], [ -1.2705479149953054, -0.8680231342858414, -0.464686298445555 ], [ -3.7948091948385674, -4.387124391013751, -0.8287930864182794 ], [ -1.5543139375754143, -4.086858970643569, -2.8449062399585165 ], [ -0.8367839364369967, -3.086542264560366, -5.413778454905318 ], [ -2.6554439914488466, -1.782012265803648, -1.9311757999053174 ], [ -3.3729739925872626, -2.7823289718868507, 0.6376964150414842 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3114966376342420784411930026288107958550487729803410580814292671593562940652460040215830883347971452807816980551961511170337352667361133817167366569429563

1

VASP

PBE

null

{"alex_mp_file_key": "49426", "alex_mp_id": "alex<agm004945113>", "alex_mp_split": "val", "chemical_system": "C-Dy-Na-O", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 1882.9444586126624, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.39224243164063, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "8509079894788536688866412544457265096694761524980750242877053575908812986512603812998015133520222715340183668208400606926159688946900110797703266754522640", "id": "MD_8509079894788536688866412"}

MD_8509079894788536688866412

2025-07-10T13:10:13

5863486734320805362969901494697906056373502671349008630025896835201771124587788597743095675718162504336644116551118846341721583820788784644037833269621887

PO_5863486734320805362969901

null

[ "alex_mp_val_agm004945113" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1092734954234795596860103458523380494110683175310309919949645696550718850350435376483730902151294969387289717317605022049441964872971361256468993436995268

CO_1092734954234795596860103

Alex_MP-20_validation

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

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

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

76

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647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

[ 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

Ce2HoSe4Sr

A4B2CD

[ 38, 58, 58, 67, 34, 34, 34, 34 ]

[ "Ce", "Ho", "Se", "Sr" ]

[ 0.25, 0.125, 0.5, 0.125 ]

4

8

[ [ 4.19580339, 0, 2.569188595707557e-16 ], [ -4.2270273585080615e-16, 6.903259554430033, -2.3745627447977795 ], [ 0, 0, 7.39267555 ] ]

[ [ 2.097901695, 3.4516297772150164, -1.1872813723988895 ], [ -2.1135136792540308e-16, 3.4516297772150164, 2.50905640260111 ], [ 2.097901695, 0, 3.696337775 ], [ 0, 0, 0 ], [ -1.0141489533668108e-16, 1.6562309297225957, 4.987125885191387 ], [ -3.212878405141251e-16, 5.247028624707437, 0.030986920010833457 ], [ 2.0979016949999996, 5.265361127877968, 3.7991442344542445 ], [ 2.097901695, 1.6378984265520644, 1.2189685707479763 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "43737", "alex_mp_id": "alex<agm004859624>", "alex_mp_split": "val", "chemical_system": "Ce-Ho-Se-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0112704414663596, "hhi_score": 2643.059390660382, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.27719879150391, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "6245450461752455254905831914052597379574566062739242992888152539233126371396850467804543386534745772157590766046688616622378796784229936533331941273733069", "id": "MD_6245450461752455254905831"}

MD_6245450461752455254905831

2025-07-10T13:10:13

3713565053443366471704010021267854617580168909648665019658233068416369826410196560848790492191214622807409777705258224907947660756734835263531294065751881

PO_3713565053443366471704010

null

[ "alex_mp_val_agm004859624" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8113598520094009108833847078309728223839282317861887539242624772730870722180158615772422262191536631525740927792710778685381086742874797781103388586911180

CO_8113598520094009108833847

Alex_MP-20_validation

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

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

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

76

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647,222

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4,345

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null

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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

GeMgRb2Te4

A4B2CD

[ 37, 37, 12, 32, 52, 52, 52, 52 ]

[ "Ge", "Mg", "Rb", "Te" ]

[ 0.125, 0.125, 0.25, 0.5 ]

4

8

[ [ -6.342163199181935, 0, -3.6513673739423926 ], [ -3.171081600284457, -6.355562561114456, -1.8256836865569364 ], [ -6.342163199181935, 0, 3.6822575760576073 ] ]

[ [ -4.756622399733196, -3.177781280557228, 0.9282869447503352 ], [ -7.927703999324164, -3.177781280557228, -0.8973967422208611 ], [ -9.513244798772902, 0, 1.856573889086411 ], [ 0, 0, 0 ], [ -10.214485353066578, 0, -0.91951458689453 ], [ -5.923956835421799, 0, -1.0382298937916536 ], [ -10.957268503770768, -4.299593302432585, 1.025207543796164 ], [ -7.786186903934986, -2.055969258681871, 2.8508912306211203 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4142565823286370047439738116115618711844753892729757390453650432362449401317684670166361262631676896289356012225612523702634648041621140196353680233170698

1

VASP

PBE

null

{"alex_mp_file_key": "31807", "alex_mp_id": "alex<agm002220608>", "alex_mp_split": "val", "chemical_system": "Ge-Mg-Rb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 3.071712209716406e-05, "hhi_score": 4724.185724274767, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 13.23347282409668, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-42m", "hash": "11440810151103854621421886176501947788131769549593571241887123406340101674094630984599478287416515151017114087696521355727853209359220584660046879749638874", "id": "MD_1144081015110385462142188"}

MD_1144081015110385462142188

2025-07-10T13:10:13

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PO_1911840819462686880267903

null

[ "alex_mp_val_agm002220608" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3194182942373508414015545760466566807622927001384454374021637067347381430097909726381003491797779490350388892699056483484115081811477658333378953704175736

CO_3194182942373508414015545

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

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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

Au2CdPt

A2BC

[ 48, 78, 79, 79 ]

[ "Au", "Cd", "Pt" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 2.868630908396397, 0, -0.742822393844485 ], [ -0.6237270923851489, 4.415130186101364, -2.0870227012735647 ], [ 0, 0, 5.7496064 ] ]

[ [ -0.31186354619257445, 2.207565093050682, -1.0435113506367824 ], [ 1.4343154541981984, 0, -0.3714111969222425 ], [ 1.1224519080056239, 2.207565093050682, 1.4598806524409753 ], [ 0, 0, 2.8748032 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "22903", "alex_mp_id": "alex<agm003163899>", "alex_mp_split": "val", "chemical_system": "Au-Cd-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 8.47009072080906e-06, "hhi_score": 3300.8824604638257, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 121.00910186767578, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "7592375230515577157614590610896884309280080190363380643068115513160555313926120488077278413404326101237332098399703428782959946379216435411301217723862766", "id": "MD_7592375230515577157614590"}

MD_7592375230515577157614590

2025-07-10T13:10:13

3873403509569872444791757369428591285437385928598611467083916718232070031047836834134182351887076435809593377573675701354794450204670894681645610812949403

PO_3873403509569872444791757

null

[ "alex_mp_val_agm003163899" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8839656118078784432162982573399870937496274250447212464069160854131482369812417399402894113477176403009107569180035579416808201380737927565121337926160553

CO_8839656118078784432162982

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

NdSmTbZn

ABCD

[ 65, 60, 62, 30 ]

[ "Nd", "Sm", "Tb", "Zn" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 3.6205731, 0, 2.216961628997005e-16 ], [ -2.216961628997005e-16, 3.6205731, 2.216961628997005e-16 ], [ 0, 0, 8.76304778 ] ]

[ [ 1.81028655, 1.81028655, 3.2247543502124665 ], [ 0, 0, 0.6602550773117786 ], [ 1.81028655, 1.81028655, 6.80106114604386 ], [ 0, 0, 4.953340799397896 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12266999932265553877519637126870211419901748401773052515802843822109757100648812808807497184042370252625369974123817994200610535101458700387298894041232852

1

VASP

PBE

null

{"alex_mp_file_key": "62046", "alex_mp_id": "alex<agm005195079>", "alex_mp_split": "val", "chemical_system": "Nd-Sm-Tb-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000715800421743, "hhi_score": 2948.746768269365, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.04582595825195, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4mm", "hash": "3060338755868287652665462270041884064554330467418161898982168866042036288036929219651704560719582715731251956066213180827402689153437079099058444318542117", "id": "MD_3060338755868287652665462"}

MD_3060338755868287652665462

2025-07-10T13:10:13

8577520407937363567407042847476279187183001392817070097663687072013231623663418784699428813996804786284476673000044499998179776274748834948067290490676964

PO_8577520407937363567407042

null

[ "alex_mp_val_agm005195079" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5815094393448892567272576592793295074493330224567965350241977215708139228924617476203042280071981445289351159591788178035568577300600707058113613468921845

CO_5815094393448892567272576

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

Ag5CaNd2

A5B2C

[ 20, 60, 60, 47, 47, 47, 47, 47 ]

[ "Ag", "Ca", "Nd" ]

[ 0.625, 0.125, 0.25 ]

3

8

[ [ 0.5746857874459701, -4.893439963894947, 1.682711229628688 ], [ 4.927069964445053, 0, -1.682711229628688 ], [ -0.5746857874459701, 4.893439963894947, 6.372008740371313 ] ]

[ [ 0, 0, 0 ], [ 3.7571619807248635, -1.315342177712669, 2.946454563839438 ], [ 1.1699079837201896, 1.3153421777126688, 3.4255541765318744 ], [ 2.1761920884995414, 2.4467199819474734, 6.372008740371313 ], [ 4.140862323882337, 1.8858401079545888, 4.06995002681645 ], [ 1.9646702353827967, -0.5608798739928852, 5.752661256445138 ], [ 0.7862076405627152, -1.8858401079545888, 2.3020587135548634 ], [ 2.9623997290622563, 0.5608798739928846, 0.6193474839261752 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11323464799822840665086957388899854835933689940498279196974137111932818981927688277500785511858091594912293313101586525877324066178525165533488422839543706

1

VASP

PBE

null

{"alex_mp_file_key": "9725", "alex_mp_id": "alex<agm003479576>", "alex_mp_split": "val", "chemical_system": "Ag-Ca-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 1.0195575621289701e-07, "hhi_score": 1969.6841697747327, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.91221618652344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "797938401958546936053308138884775114863829272089326825247125346004156596789623013321056885203280792318053121602207085077388232795106910359464704236560818", "id": "MD_7979384019585469360533081"}

MD_7979384019585469360533081

2025-07-10T13:10:13

9075031164322207524915353144862013792837802985041866234077789337988118792027147081700961642321403114978959506407372653732873944722108307509136466795878155

PO_9075031164322207524915353

null

[ "alex_mp_val_agm003479576" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2532312054754865129610393489000192006572079647136881720441498560280371751356076316371142766617275525851446325116726766904503716729350888977613016404614830

CO_2532312054754865129610393

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

MgMnS4Zn2

A4B2CD

[ 12, 25, 30, 30, 16, 16, 16, 16 ]

[ "Mg", "Mn", "S", "Zn" ]

[ 0.125, 0.125, 0.5, 0.25 ]

4

8

[ [ 0.9953051525896967, -4.948965281901213, 2.241508008342777 ], [ 5.048058013556813, 0, -2.241508008342777 ], [ -0.9953051525896967, 4.948965281901213, 4.563564231657223 ] ]

[ [ 2.026376430483558, 2.4744826409506064, 4.563564231657223 ], [ 0, 0, 0 ], [ 1.5108407915366273, -1.2372413204753032, 3.40253612 ], [ 3.537217222020186, 1.237241320475303, 1.161028111657223 ], [ 3.036366165497493, 0.5768316963765833, 3.3817326632148013 ], [ 4.575685270038873, -0.5768316963765833, 0.04333201608566447 ], [ 2.5172240462331383, -3.090494256181292, 2.320331120799178 ], [ -0.033159454655878585, 3.090494256181293, 3.3817326632148013 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10190434768961177002411278146994838374842289440934879798619311418338051040117895271157652123198007006725605114626999814545382442671802114108497095625128044

1

VASP

PBE

null

{"alex_mp_file_key": "64471", "alex_mp_id": "alex<agm004873004>", "alex_mp_split": "val", "chemical_system": "Mg-Mn-S-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0294100661877976, "hhi_score": 1441.988868886356, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 61.03277587890625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-42m", "hash": "3883927182789415121528299169626996316832488660657103690420310192353650418675141935857345591624689434708106762643868384725109674814234893211390384861895120", "id": "MD_3883927182789415121528299"}

MD_3883927182789415121528299

2025-07-10T13:10:13

2917739644055923440607181288253346006466834578938814793846682136117638686639278620890511397080779879819281656144236522560932521711894543541678665027573533

PO_2917739644055923440607181

null

[ "alex_mp_val_agm004873004" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2004476552230553498091398073752517672055651566901569883169915643894962789937483428295415960854115115226827631275897503348252668966058168736235457743107116

CO_2004476552230553498091398

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

Li2Y2

LiY

AB

[ 3, 3, 39, 39 ]

[ "Li", "Y" ]

[ 0.5, 0.5 ]

2

4

[ [ 3.4873384946899524, 0, 0.001105771671091626 ], [ 1.7367701114544998, 3.033077013840208, 0.0012094885475078605 ], [ 0, 0, 10.48932966 ] ]

[ [ 2.8603881525632944, 2.9512600040380295, 10.443953955042169 ], [ 1.1161499880129782, 1.9284354003074475, 2.236517165070554 ], [ 2.8546303666565542, 0.9133280667385696, 4.905996103649414 ], [ 1.1115104129727071, 1.932254013937102, 7.751348409130948 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

916124870521524545141310334044958637743133620754543574614111190212281422599835764860552335949533046514912088467801312690965210819978808486348728237149166

1

VASP

PBE

null

{"alex_mp_file_key": "38282", "alex_mp_id": "alex<agm002096489>", "alex_mp_split": "val", "chemical_system": "Li-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004899401009786, "hhi_score": 2715.868179288104, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.55516815185547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P3m1", "hash": "12777642143754296750551001129769454307667574467016621783902621740387754256163633217972356492446879238987882886977410903520698488293009901717360367570202877", "id": "MD_1277764214375429675055100"}

MD_1277764214375429675055100

2025-07-10T13:10:13

10925854169563751004579682689100405363994371295038429063998351959376856012494326760631819963987039071635486869325083758606470437750758572588823029880853089

PO_1092585416956375100457968

null

[ "alex_mp_val_agm002096489" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11347810194623585325608331686598889325013755953236107847620698518363948699975555154584191117119287795699729066592889719129433910516311153728471783286109599

CO_1134781019462358532560833

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

Cl6LiMnTl2

A6B2CD

[ 3, 25, 81, 81, 17, 17, 17, 17, 17, 17 ]

[ "Cl", "Li", "Mn", "Tl" ]

[ 0.6, 0.1, 0.1, 0.2 ]

4

10

[ [ 6.14427535, 0, 3.7622835702287415e-16 ], [ -3.715809134316571e-16, 6.06837683633136, 3.5035790000000016 ], [ 3.715809134316571e-16, -6.06837683633136, 3.503578999999999 ] ]

[ [ 3.072137675, 0, 7.007158 ], [ 0, 0, 0 ], [ 1.2086967471034595, 2.0227922787771204, 3.503579 ], [ 4.93557860289654, -2.0227922787771204, 3.5035789999999998 ], [ 4.732862738213116, 0.9671716497463512, 5.331967562999111 ], [ 4.732862738213116, 4.134033536838659, 3.5035790000000016 ], [ 4.732862738213116, 0.9671716497463508, 1.6751904370008908 ], [ 1.4114126117868837, -4.1340335368386585, 3.5035789999999993 ], [ 1.4114126117868837, -0.9671716497463504, 5.33196756299911 ], [ 1.411412611786884, -0.9671716497463503, 1.6751904370008897 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11441196564918415923342818633661051219039182923012688291889783510197580929556096879923002526409748387469988000022364863663399559392269110441062715007257423

1

VASP

PBE

null

{"alex_mp_file_key": "14445", "alex_mp_id": "alex<agm004932545>", "alex_mp_split": "val", "chemical_system": "Cl-Li-Mn-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0153106619304658, "hhi_score": 4542.3847225586605, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 14.959029197692873, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "12258577587623022376256969398986385527388364155057413369532530440783539522729033327081459939340981140060163579342171165822226205248112929355197077148571005", "id": "MD_1225857758762302237625696"}

MD_1225857758762302237625696

2025-07-10T13:10:13

7494634289961316980271787967857762869690317519822407376234386732109456465655468884176340834427548648870994362681390619785553916857411084039326172670505237

PO_7494634289961316980271787

null

[ "alex_mp_val_agm004932545" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4335500760693297702574999905644619052787660180777543933983989667978968025057119890598401444149040212264830515291513171852623210603012565756975638031924739

CO_4335500760693297702574999

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

Br12K2Rb4Tm2

Br6KRb2Tm

A6B2CD

[ 19, 19, 37, 37, 37, 37, 69, 69, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]

[ "Br", "K", "Rb", "Tm" ]

[ 0.6, 0.1, 0.2, 0.1 ]

4

20

[ [ 8.051490630270637, 0, -0.0883742934259864 ], [ -5.191267402704008e-16, 8.47798305, 5.191267402704008e-16 ], [ 0, 0, 11.51819966 ] ]

[ [ -2.595633701352004e-16, 4.238991525, 5.75909983 ], [ 4.025745315135318, 0, -0.0441871467129932 ], [ 4.232633197774501, 3.6366715236161404, 2.793264882918485 ], [ 0.20688788263918215, 0.6023200013838601, 8.596551859631479 ], [ 3.8188574324961357, 4.84131152638386, 8.63656048365553 ], [ 7.844602747631454, 7.875663048616141, 2.8332735069425357 ], [ -2.595633701352004e-16, 4.238991525, 2.595633701352004e-16 ], [ 4.025745315135318, 0, 5.714912683287007 ], [ 6.268659526947629, 1.535075665848927, 5.126495660605235 ], [ 2.2429142118123107, 2.7039158591510732, 10.929782637318228 ], [ 1.7828311033230073, 6.942907384151074, 6.303329705968779 ], [ 5.808576418458326, 5.774067190848927, 0.5000427292557859 ], [ 6.65849490947104, 1.9250193940958806, 0.6200153708469784 ], [ 2.632749594335722, 2.3139721309041197, 6.423302347559972 ], [ 1.392995720799596, 6.5529636559041196, 10.809809995727036 ], [ 5.418741035934915, 6.164010919095881, 5.006523019014042 ], [ 3.1574359312845655, 0.307074411227271, 3.093424988534822 ], [ 7.183181246419883, 3.931917113772729, 8.808337671821828 ], [ 4.894054698986071, 8.17090863877273, 8.336400378039194 ], [ 0.8683093838507528, 4.546065936227271, 2.6214876947521857 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6447292712269970343659539484672292358245186822683019582260055572232674723669267011141764764546333144448674942338445732754602672499494018776088731006658661

1

VASP

PBE

null

{"alex_mp_file_key": "15295", "alex_mp_id": "alex<agm004936731>", "alex_mp_split": "val", "chemical_system": "Br-K-Rb-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 5986.591618368906, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 7.432036399841309, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "2472030824304318103259661856886157403627113331268266989952555305131219846775109107267493556582857468787084696087724653892433255337362837707329867502068387", "id": "MD_2472030824304318103259661"}

MD_2472030824304318103259661

2025-07-10T13:10:13

13202714484075538543472336545440164556756668870607050915505585170126372923154363856352159287865313786314469821080245852686004007689950506778353104148985925

PO_1320271448407553854347233

null

[ "alex_mp_val_agm004936731" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7994208724296048030819769497203594665607903840171780187821595664668345598857619887752490576671124262025382667558311724057081477663596490671265090298241182

CO_7994208724296048030819769

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

Ag2Na3Tl3

A3B3C2

[ 11, 11, 11, 81, 81, 81, 47, 47 ]

[ "Ag", "Na", "Tl" ]

[ 0.25, 0.375, 0.375 ]

3

8

[ [ 4.662423261222651, 0, 1.2410228790595195 ], [ -0.2849505135643723, 4.767395886159233, 1.2118233266195255 ], [ 0, 0, 9.29263534 ] ]

[ [ 0.4655962734922764, 3.054716255846193, 7.656343530549537 ], [ 3.9118764741660024, 1.7126796303130396, 4.089138015129508 ], [ 0, 0, 0 ], [ 2.9577297422239264, 0.6798807586970701, 7.581338269946626 ], [ 2.188736373829139, 2.3836979430796164, 1.2264231028395225 ], [ 1.4197430054343523, 4.087515127462162, 4.164143275732419 ], [ 1.0773164713096106, 1.1995663843263638, 5.27514019476779 ], [ 3.3001562763486687, 3.5678295018328687, 6.470341350911256 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3368203869828800552265472058090102052649897014683727859544911611758095579182242131683497480919511834535352355086137453283591982195360627498386981317782897

1

VASP

PBE

null

{"alex_mp_file_key": "10604", "alex_mp_id": "alex<agm003327929>", "alex_mp_split": "val", "chemical_system": "Ag-Na-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -1.9354825249890547e-05, "hhi_score": 4813.680424982308, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 27.77913856506348, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "62110177890438797452621220127293627884326655472659654021696179488680969835584521541565317080073569553467828648573937826449403473974390760199430794870323", "id": "MD_6211017789043879745262122"}

MD_6211017789043879745262122

2025-07-10T13:10:13

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PO_3410525077078840488410560

null

[ "alex_mp_val_agm003327929" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10525144881893091109661955118122409326264027797957805222893297041284580254290901211214517136255161701356732952407376037387918233550916856986203796661691165

CO_1052514488189309110966195

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Br4Pr2

Br2Pr

A2B

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

[ "Br", "Pr" ]

[ 0.6666666666666666, 0.3333333333333333 ]

2

6

[ [ -1.9733117907547708, -3.4989645818967623, -0.5318999617222463 ], [ -4.0170527216978105, 0, -0.5318999617222463 ], [ 0, 0, -15.43488561 ] ]

[ [ -2.9951822562262906, -1.7494822909483811, -8.249342766722245 ], [ 0, 0, 0 ], [ -2.2465725132768943, -1.3122202560926162, -13.903046508660443 ], [ -3.743791999175687, -2.186744325804146, -2.595639024784049 ], [ -4.742146268628325, -2.7698818330023522, -10.490682672269227 ], [ -1.2482182438242566, -0.7290827488944102, -6.008002861175265 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "5350", "alex_mp_id": "alex<agm002257552>", "alex_mp_split": "val", "chemical_system": "Br-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003495084301206, "hhi_score": 5119.417346586385, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 8.386957168579102, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5322538359264308214953541210149658613546901051682620992531329394699250989868804725182820767741870372711312347229642637738763388218873638672587086248750800", "id": "MD_5322538359264308214953541"}

MD_5322538359264308214953541

2025-07-10T13:10:13

2264164459125745789769420665824351804669619881283693065232072044619317535232971327882142425803160367603898564172239220391282979152963958722776654615343187

PO_2264164459125745789769420

null

[ "alex_mp_val_agm002257552" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3193519409167118636958412847484762015035163153527710761096856187329130644830023852049809900382117163993859725905764363529463166403073973910864324193302800

CO_3193519409167118636958412

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

Er2Ho6Nd3Tb

A6B3C2D

[ 65, 60, 60, 60, 67, 67, 67, 67, 67, 67, 68, 68 ]

[ "Er", "Ho", "Nd", "Tb" ]

[ 0.16666666666666666, 0.5, 0.25, 0.08333333333333333 ]

4

12

[ [ 3.13905061967632, -5.290230971805897, 0.5344210619326636 ], [ -6.151437435912411, 0, 0.5344210619326636 ], [ 0, 0, -11.79476545 ] ]

[ [ 0, 0, 0 ], [ 1.5888294702790415, -4.407497159693987, -5.3629616630673365 ], [ -4.601216286515133, -0.8827338121119115, -5.3629616630673365 ], [ -1.5061934081180453, -2.6451154859029486, -5.3629616630673365 ], [ -2.3000705069195946, -0.43548990911591234, -2.628912997356914 ], [ -0.7565163956966822, -1.3285632660529785, -8.631446829169612 ], [ -0.7123163093164965, -4.854741062689985, -8.097010328777758 ], [ 0.7991945941334364, -2.2002872081732963, -2.628912997356914 ], [ -2.255870420539409, -3.9616677057529195, -2.0944764969650604 ], [ -3.8115814103695276, -3.0899437636326015, -8.097010328777758 ], [ 0.04357548032068566, -3.527591769571152, 0.5344210619326637 ], [ -3.0559622965567765, -1.7626392022347455, 0.5344210619326635 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7352374825198255912925025760538481642360567240352326752870913732338977274585766425145438338436232654366836915695340233620897587421037110168655428531238716

1

VASP

PBE

null

{"alex_mp_file_key": "8597", "alex_mp_id": "alex<agm004657986>", "alex_mp_split": "val", "chemical_system": "Er-Ho-Nd-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -1.705097391157711e-05, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.45704650878906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "858549307651459621978622237754284061487502930033305681448892043133469111085420326613894227253482686463840064407096400557962713714636672919142735659732560", "id": "MD_8585493076514596219786222"}

MD_8585493076514596219786222

2025-07-10T13:10:13

13104508881355485020159967366096257149977638029810087316961419513711756519523438618313109067073902501582274203843316120591641801478419404204471950173060969

PO_1310450888135548502015996

null

[ "alex_mp_val_agm004657986" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10946466586144051972495926661017694262843005209812683884537963471225003217578832072397078452836471642693459499856650467246060483116911801669920773104516857

CO_1094646658614405197249592

Alex_MP-20_validation

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

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

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

76

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647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

[ 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

Au2La4Ni2

AuLa2Ni

A2BC

[ 57, 57, 57, 57, 28, 28, 79, 79 ]

[ "Au", "La", "Ni" ]

[ 0.25, 0.5, 0.25 ]

3

8

[ [ 4.52029647, 0, 2.76788330159129e-16 ], [ -3.4909647328079864e-16, 5.701178062505094, -2.150623411517044 ], [ 0, 0, 7.96169154 ] ]

[ [ 1.1300741175, 1.333808053327938, 2.854271971147151 ], [ 3.3902223524999995, 4.367370009177156, 2.956796157335806 ], [ 3.3902223524999995, 4.444955574064589, -1.2009142005079854 ], [ 1.1300741175, 1.2562224884405055, 7.011982328990942 ], [ 3.3902223525, 1.8540036649094636, 0.9513572978652975 ], [ 1.1300741174999998, 3.8471743975956305, 4.859710830617659 ], [ 1.1300741174999998, 3.80474645850159, 0.8723185023510978 ], [ 3.3902223525, 1.8964316040035036, 4.938749626131859 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "29394", "alex_mp_id": "alex<agm003629407>", "alex_mp_split": "val", "chemical_system": "Au-La-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": 2.3533382683576888e-05, "hhi_score": 2148.609349943016, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 61.93697738647461, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "7425002061830637754966935473293889448599502477767412573813279159110539325806111114153839247894146098537276158463584806230993488526948256787942756812472314", "id": "MD_7425002061830637754966935"}

MD_7425002061830637754966935

2025-07-10T13:10:13

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PO_9616952466432109542532200

null

[ "alex_mp_val_agm003629407" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1721380194565508071252188177859873512799218464885164148796981649121423641339559235785478769746490234417330518508749427604228665991120751835926742209224035

CO_1721380194565508071252188

Alex_MP-20_validation

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

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

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

76

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null

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2025-07-10T09:12:15

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

BePt2Zn

A2BC

[ 4, 30, 78, 78 ]

[ "Be", "Pt", "Zn" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 2.84936975, 0, 1.7447357719623972e-16 ], [ -1.933011978899404e-16, 3.15684813, 1.933011978899404e-16 ], [ 0, 0, 5.8778158 ] ]

[ [ 1.424684875, 1.578424065, 2.9389079 ], [ 1.424684875, 1.578424065, 1.8388738754309004e-16 ], [ 0, 0, 4.296113260445558 ], [ 0, 0, 1.5817025395544417 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "47184", "alex_mp_id": "alex<agm003164260>", "alex_mp_split": "val", "chemical_system": "Be-Pt-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0003573576982031, "hhi_score": 7987.389228533522, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 185.10134887695312, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmm", "hash": "6485565383153692794550165261997763953346095582415906962635015693655129945101942366966356666605804641097243632324203656182106619442247851796278065755277046", "id": "MD_6485565383153692794550165"}

MD_6485565383153692794550165

2025-07-10T13:10:13

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PO_1175597599539443592163044

null

[ "alex_mp_val_agm003164260" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12186766347490998559083552278820698897588357870471003803947754192737520928931761421185032553357148542792487897284087982353999193916810813601855659523478388

CO_1218676634749099855908355

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

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null

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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ho4Tl2Tm6

Ho2TlTm3

A3B2C

[ 67, 67, 67, 67, 69, 69, 69, 69, 69, 69, 81, 81 ]

[ "Ho", "Tl", "Tm" ]

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

3

12

[ [ 5.711461880976091, 0, -2.00680178285231 ], [ -4.253421243649138e-16, 6.94636404, 4.253421243649138e-16 ], [ 0, 0, 9.13095915 ] ]

[ [ 3.6477806533923993, 0, 1.2508135491895427 ], [ 3.6477806533923993, 3.47318202, 1.250813549189543 ], [ 2.0636812275836918, 0, 5.873343817958148 ], [ 2.0636812275836918, 3.47318202, 5.873343817958148 ], [ 4.709024244192532, 1.73659101, 4.045976441985712 ], [ 4.568165829584529, 5.20977303, 4.095469010343146 ], [ 1.1432960513915622, 1.73659101, 3.0286883568045453 ], [ 1.0024376367835584, 5.20977303, 3.0781809251619805 ], [ 4.696239765032774, 1.73659101, -1.650089334319263 ], [ 1.0152221159433166, 5.20977303, -0.35671244853304646 ], [ 3.9606764101312733, 5.20977303, -1.3916388915466524 ], [ 1.750785470844817, 1.73659101, -0.6151628913056572 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1362358120343248324494489241324468493973677324784023466473439959152653897864540278144921692945787845541262422105976213306555376518114368302132085269581969

1

VASP

PBE

null

{"alex_mp_file_key": "30884", "alex_mp_id": "alex<agm003415104>", "alex_mp_split": "val", "chemical_system": "Ho-Tl-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0041113526790264, "hhi_score": 3767.504451794121, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.23297500610352, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "7893799403917166693509551623184513467486116373049390230692545063747044301593192803079149033653253647852918903338261125400628698705299776221423988588017570", "id": "MD_7893799403917166693509551"}

MD_7893799403917166693509551

2025-07-10T13:10:13

6436907260552904280933657656496544864947751733614465168023578621152002433421528660450822145073852104198145546549810325486882392049540196483409464127774711

PO_6436907260552904280933657

null

[ "alex_mp_val_agm003415104" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7504596181963515099801106769534287279996579260720405413086012311291624968897643207117307488355705147715431950358114779882706184159118196778782724423432193

CO_7504596181963515099801106

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

Ag2PbY

A2BC

[ 39, 47, 47, 82 ]

[ "Ag", "Pb", "Y" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 1.4643797565962207, 4.141891424485974, 2.5363801400000003 ], [ 1.4643797565962207, 4.141891424485974, -2.5363801399999995 ], [ -2.928759513192441, 4.141891424485974, 0 ] ]

[ [ 0, 0, 0 ], [ -2.220446049250313e-16, 3.1064185683644796, 7.852341310510268e-16 ], [ 4.440892098500626e-16, 9.31925570509344, 9.477285778380916e-16 ], [ 3.251576245136213e-16, 6.212837136728959, 1.007278735976058e-15 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2515397856187938888185006068326773857815583516053926851763679963236990683000082570018832360384763643148494125921039827268022613493961628552740848642648744

1

VASP

PBE

null

{"alex_mp_file_key": "51876", "alex_mp_id": "alex<agm002192541>", "alex_mp_split": "val", "chemical_system": "Ag-Pb-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -7.041988903904009e-08, "hhi_score": 1770.3621965556772, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 68.81964111328125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "1127665030410957502938374916653584133236915916871231315218686111704195969994994342217695927779562476679433810013849025918683917936794949166525195353130661", "id": "MD_1127665030410957502938374"}

MD_1127665030410957502938374

2025-07-10T13:10:13

12639891360454042499056606821437536060080304242670009121906717756585193686081438401597196854199204193176749978682932424900051698197654751455680791933225601

PO_1263989136045404249905660

null

[ "alex_mp_val_agm002192541" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1691410578290877029822591733712359593378947031639424405171926925404702464697464185244646665325015967529887617722918201874344915181749366168868434822715985

CO_1691410578290877029822591

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

Br6CsSrTl

A6BCD

[ 55, 38, 81, 35, 35, 35, 35, 35, 35 ]

[ "Br", "Cs", "Sr", "Tl" ]

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

4

9

[ [ -3.848480630000001, -6.665763983104682, -9.426058970220178e-16 ], [ -3.848480629999999, 6.665763983104682, 4.713029485110089e-16 ], [ 0, 0, -7.99624559 ] ]

[ [ 0, 0, 0 ], [ -3.8484806300000005, -2.2219213277015615, -3.9981227950000005 ], [ -3.84848063, 2.221921327701561, -3.998122795 ], [ -5.135047793677889, 4.09980746717006, -2.3296714489406387 ], [ -2.5619134663221104, 4.099807467170061, -5.66657414105936 ], [ -2.8654671096445368, 0.16877841054736775, -5.666574141059361 ], [ -6.118061314033352, 2.3971781053872547, -5.666574141059361 ], [ -4.831494150355463, 0.1687784105473674, -2.3296714489406383 ], [ -1.5788999459666473, 2.3971781053872547, -2.3296714489406387 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8142396348544882366663390004411845469420891228030019395674331805475285069506697005193862265446348457772146326026978867734254154397256207321381399947239694

1

VASP

PBE

null

{"alex_mp_file_key": "18010", "alex_mp_id": "alex<agm005070339>", "alex_mp_split": "val", "chemical_system": "Br-Cs-Sr-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 6299.461950737737, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.631423473358154, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "8178791782043776036560340955847213591368197416691151545074353131366363407220190489532182654491559858588465172067489808453053480557089208949752773835815524", "id": "MD_8178791782043776036560340"}

MD_8178791782043776036560340

2025-07-10T13:10:13

9186067853158032534804580641385234093247106283839968301814355917788939367537316080789291512570654026528629752897546814193686107129995224677423340837444364

PO_9186067853158032534804580

null

[ "alex_mp_val_agm005070339" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3605622696091062645278976270648630045455034031066777196125406322316057028525360650749302721938270336310934366383702882836080820262756065531974289187286021

CO_3605622696091062645278976

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

Bi2F2Fe2O4

BiFFeO2

A2BCD

[ 26, 26, 83, 83, 8, 8, 8, 8, 9, 9 ]

[ "Bi", "F", "Fe", "O" ]

[ 0.2, 0.2, 0.2, 0.4 ]

4

10

[ [ 4.06963165, 0, 2.4919306869406306e-16 ], [ -3.2616490860146736e-16, 5.326677190983655, -0.2131704061548145 ], [ 0, 0, 7.53792941 ] ]

[ [ 3.0522237374999994, 4.612230487064203, 6.355692053271642 ], [ 1.0174079125, 0.7144467039194523, 0.9690669505735447 ], [ 1.0174079125, 1.2077261487287734, 4.745800055648224 ], [ 3.0522237374999994, 4.118951042254881, 2.5789589481969624 ], [ 1.0174079125, 0.022057024513056574, 6.522118854606516 ], [ 3.0522237374999994, 5.304620166470598, 0.80264014923867 ], [ 3.0522237375, 0.1793939651088239, 4.594410902735372 ], [ 1.0174079124999997, 5.147283225874831, 2.730348101109815 ], [ 1.0174079124999997, 2.6163052077644235, 1.5011752648390275 ], [ 3.0522237375, 2.7103719832192312, 5.823583739006158 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8319283995170794261969422606304701381467027661859447405699687810566886670404228624428892513062528552024901210415033960477995550463391997712141934202013989

1

VASP

PBE

null

{"alex_mp_file_key": "58447", "alex_mp_id": "alex<agm005014398>", "alex_mp_split": "val", "chemical_system": "Bi-F-Fe-O", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0489931102213826, "hhi_score": 4358.6570145781125, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.6982421875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "9654202042200491438141159670786108493302956835536828638748133713342041332740755490170193605466800159361865178302212164769046091714662907967328405826786145", "id": "MD_9654202042200491438141159"}

MD_9654202042200491438141159

2025-07-10T13:10:13

8983221189674770419172057771520902268603056412706496128794183169544377341504391404032524873367694950385945608745795521060460910737631974350602203141745495

PO_8983221189674770419172057

null

[ "alex_mp_val_agm005014398" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9297943360514858125709707928129093263107810938132699633676822221020628166600545006730597881201046899730091950589689390324956330617424053422742522762963878

CO_9297943360514858125709707

Alex_MP-20_validation

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

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

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

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647,222

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4,345

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null

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2025-07-10T09:12:15

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Ni6PrPt6

A6B6C

[ 59, 28, 28, 28, 28, 28, 28, 78, 78, 78, 78, 78, 78 ]

[ "Ni", "Pr", "Pt" ]

[ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ]

3

13

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[ [ 0, 0, 0 ], [ 2.3119891801222883, 0, 4.2666661813026545 ], [ 0, 0, 3.335311655 ], [ 1.140185028028293, 3.093434156203283, 0.5049228248691493 ], [ 3.4521742081505815, 3.093434156203283, 1.4362773511718037 ], [ 1.7667158976366937, 1.4394615290377613, 2.2849378173358446 ], [ 5.137632518664469, 4.747406783368805, 7.258240195007763 ], [ 1.4920124238083958, 4.047976494893959, 2.9668601531845873 ], [ 0.7883576322481903, 2.138891817512607, 4.713608806553711 ], [ 3.085207754513712, 4.062185256660231, 5.682544440753718 ], [ 3.8191406617874506, 2.1246830557463343, 3.860633571589889 ], [ 2.7840679685720384, 1.2807961977319386, 6.430092136241767 ], [ 4.120280447729124, 4.906072114674627, 3.11308587610184 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "12250", "alex_mp_id": "alex<agm003695574>", "alex_mp_split": "val", "chemical_system": "Ni-Pr-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0268435158994976, "hhi_score": 6982.95016137113, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 192.92921447753903, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "8537695655048212057946670244170907725372324085913794782500565521617320510829121438615021049658657339415455067597560955550457655506264340762093286699668119", "id": "MD_8537695655048212057946670"}

MD_8537695655048212057946670

2025-07-10T13:10:13

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PO_3230560822530872423889321

null

[ "alex_mp_val_agm003695574" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3259635281731104426534414586707264391345055947960407699241620952489763249964849360685939199139016105749965881276542314196583557006593943741470614779705292

CO_3259635281731104426534414

Alex_MP-20_validation

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

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

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

76

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null

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2025-07-10T09:12:15

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Na4Pb2SnTl2

A4B2C2D

[ 11, 11, 11, 11, 81, 81, 50, 82, 82 ]

[ "Na", "Pb", "Sn", "Tl" ]

[ 0.4444444444444444, 0.2222222222222222, 0.1111111111111111, 0.2222222222222222 ]

4

9

[ [ 6.397447923998429, 0, 0.3868226613395302 ], [ 3.03954320755614, 5.606424486781845, 2.1931184231144947 ], [ 0, 0, 7.60975422 ] ]

[ [ 3.4659898243032017, 1.4465557421467243, 7.117255796901885 ], [ 4.7456954088176255, 4.885618768585929, 7.058087761447051 ], [ 5.971001307251367, 4.15986874463512, 3.0724395075521405 ], [ 4.691295722736943, 0.7208057181959158, 3.1316075430069747 ], [ 3.118052012186732, 3.4709694124504598, 4.5752681664908765 ], [ 6.318939119367838, 2.1354550743313854, 5.614427137963148 ], [ 0, 0, 0 ], [ 7.839691681547576, 4.010530527709202, 7.926081999400101 ], [ 1.597299450006994, 1.5958939590726424, 2.2636133050539238 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "48212", "alex_mp_id": "alex<agm004569359>", "alex_mp_split": "val", "chemical_system": "Na-Pb-Sn-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 1.5974347295701736e-07, "hhi_score": 3519.726121946972, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 22.16258430480957, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "8233909520249641503677401478335950318377486380660378251674753570476935784911320408987159028915623492761338997804416012597039707678192094271574718666862205", "id": "MD_8233909520249641503677401"}

MD_8233909520249641503677401

2025-07-10T13:10:13

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PO_9758810829923577844282698

null

[ "alex_mp_val_agm004569359" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4400689464862284956682966697131078476953059821329196679169482575453579982681752854172753784786531682914676307321739088248274444707892684372012248363893593

CO_4400689464862284956682966

Alex_MP-20_validation

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

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

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

76

67,521

647,222

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null

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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

[ 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

Ho2Pd2Pt4Si

A4B2C2D

[ 67, 67, 14, 46, 46, 78, 78, 78, 78 ]

[ "Ho", "Pd", "Pt", "Si" ]

[ 0.2222222222222222, 0.2222222222222222, 0.4444444444444444, 0.1111111111111111 ]

4

9

[ [ 1.806856001539686, 4.992806090682197, 3.002360864591683 ], [ 3.5028371413966313, -4.992806090682197, 0.09503335038211916 ], [ 0, 0, -6.09975508 ] ]

[ [ 3.5305558568173163, -1.2482015226705492, 0.04751667508243108 ], [ 1.779137286119001, 1.2482015226705492, -3.0498775401086293 ], [ 0, 0, 0 ], [ 2.549096273956466, -3.633381424427469, -4.369776032753666 ], [ 0.9537408674401655, -1.3594246662547276, -1.6349456968642153 ], [ 2.5643679783538986, -3.6551491103496865, -1.5646549761980717 ], [ 3.403049517850197, -1.33765698033251, -3.0023608348861752 ], [ 2.7453251645824186, 3.6551491103496865, -1.437705888828127 ], [ 1.9066436250861198, 1.3376569803325107, -3.014002238579654e-8 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "57615", "alex_mp_id": "alex<agm004568825>", "alex_mp_split": "val", "chemical_system": "Ho-Pd-Pt-Si", "dft_bulk_modulus": NaN, "dft_mag_density": -7.544549481066616e-08, "hhi_score": 7293.516102104581, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 136.3839569091797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "4756411309188122725098114725377474524887506718969429071501426412878326372641449756565872412702083392890568380292248064800386116188886942379315367763093663", "id": "MD_4756411309188122725098114"}

MD_4756411309188122725098114

2025-07-10T13:10:13

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PO_5078503747132599134870923

null

[ "alex_mp_val_agm004568825" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5052502805105182512364465576640957776319958573180510940636239518053869015003872941577848224308505079182501161642461858393816843483378614102386276975282969

CO_5052502805105182512364465

Alex_MP-20_validation

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

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

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

76

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647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

[ 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

Bi2HfPb

A2BC

[ 72, 83, 83, 82 ]

[ "Bi", "Hf", "Pb" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ -1.6726185600872623, -2.9849597989243377, -0.5113043373006791 ], [ -3.42164256589475, 0, -0.5113043373006791 ], [ 0, 0, -11.70444792 ] ]

[ [ -2.547130562991007, -1.4924798994621689, -6.363528297300679 ], [ -0.49777711662403007, -0.29167030216983164, -8.373329237428086 ], [ -4.596484009357983, -2.693289496754506, -4.3537273571732715 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "44289", "alex_mp_id": "alex<agm001972718>", "alex_mp_split": "val", "chemical_system": "Bi-Hf-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002941962918809, "hhi_score": 4162.005189318545, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 60.85091018676758, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "12290731404562235339544568804249111834407537801137859814410526591353702727392958209146919142992654678780669676867308210201368208657181902765579106000267079", "id": "MD_1229073140456223533954456"}

MD_1229073140456223533954456

2025-07-10T13:10:13

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PO_2736383124453294546506718

null

[ "alex_mp_val_agm001972718" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3072524708785603954770008464054573134760461697030524885506759611302324899782947154423063368393557663195428933728374772119648723910100347375898739577144079

CO_3072524708785603954770008

Alex_MP-20_validation

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

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

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

76

67,521

647,222

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Br3La6Os2Sb

A6B3C2D

[ 57, 57, 57, 57, 57, 57, 51, 76, 76, 35, 35, 35 ]

[ "Br", "La", "Os", "Sb" ]

[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]

4

12

[ [ 4.233051120465144, 0, -0.9264974687083407 ], [ 0.5880971639391003, -8.957209745705773, 2.6869424286991244 ], [ -4.233051120465144, 0, -9.20689199129166 ] ]

[ [ -0.8904584215825331, -7.702445736385889, -4.0683932263128195 ], [ 1.6833431060405837, -5.007634519988592, -2.442405222807442 ], [ 1.4785555855216326, -1.2547640093198842, -3.3780538049880557 ], [ 0.038864544933162166, -2.3190663892119536, 0.1775672470669368 ], [ 0.5492326190059383, -6.638143356493821, -7.624014278367812 ], [ -1.0952459421014829, -3.949575225717181, -5.004041808493434 ], [ -2.116525560232572, 0, -9.67014072564583 ], [ 1.0980326461471959, -5.890372825181646, -5.116615552387962 ], [ -0.5099354822080951, -3.066836920524128, -2.3298314789129133 ], [ 2.410574142202122, -4.478604872852887, 0.8802224799953917 ], [ 0.7780467863420641, -1.4014300782728497, -6.578590947086412 ], [ -0.18994962240296306, -7.555779667432923, -0.8678560842144638 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8331003517374886102472258316125987729469803085984567843038547946132990967653845099352438457486337888281047185242502649020337104543040081852963341240563947

1

VASP

PBE

null

{"alex_mp_file_key": "44716", "alex_mp_id": "alex<agm004597626>", "alex_mp_split": "val", "chemical_system": "Br-La-Os-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": -1.4090071406961231e-05, "hhi_score": 5150.441624055055, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.19122695922852, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2182042221438952304987395832771950555937146023802582384657214313923015598958952349734219227129879164965058426152868268572591635456657755518697602724221280", "id": "MD_2182042221438952304987395"}

MD_2182042221438952304987395

2025-07-10T13:10:13

1057465380188075667179522879450572768340925871424304479825089526845615699273795360881775915946114719710527142039518609940000565801897650275199848341872511

PO_1057465380188075667179522

null

[ "alex_mp_val_agm004597626" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12488655025790965236870936545144214999033774049815530293073044939841295124621709318423312820325772627201159239499433220730219022928297626630900188792625150

CO_1248865502579096523687093

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

CdHg4Pr2Tb

A4B2CD

[ 65, 59, 59, 48, 80, 80, 80, 80 ]

[ "Cd", "Hg", "Pr", "Tb" ]

[ 0.125, 0.5, 0.25, 0.125 ]

4

8

[ [ -2.316438766951984, -4.4959184015970175, -1.465604555424221 ], [ -5.0575854747949345, 0, -1.465604555424221 ], [ 0, 0, -9.45929359 ] ]

[ [ 0, 0, 0 ], [ -5.595179008899522, -3.411362295763399, -9.069741937865643 ], [ -1.778845232847396, -1.0845561058336186, -3.3207607629827978 ], [ -3.687012120873459, -2.2479592007985087, -6.19525135042422 ], [ -2.7075711403887563, -1.6507972464737959, -9.575157833682088 ], [ -6.479098059200514, -3.950284842460768, -6.019467662405894 ], [ -0.8949261825464051, -0.5456335591362491, -6.371035038442546 ], [ -4.666453101358162, -2.8451211551232216, -2.815344867166354 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8317459818933236245456927225164857202562145940382400611005356765482023270328667729179427454513237211495520634617719405230589384735632956646284389600101241

1

VASP

PBE

null

{"alex_mp_file_key": "21241", "alex_mp_id": "alex<agm004796676>", "alex_mp_split": "val", "chemical_system": "Cd-Hg-Pr-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.00084226855281, "hhi_score": 2950.728099607258, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.43055725097656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "10009675105512108290744204646058328363582550041836047335878760545425266737433239615103845245300892510526122313381394325390048725515045209583560217219717707", "id": "MD_1000967510551210829074420"}

MD_1000967510551210829074420

2025-07-10T13:10:13

9308035609586133736951633880553961298332534451119359879353755626504003236864701331333395125841702404720938591069624910886231949346759369240201052164495605

PO_9308035609586133736951633

null

[ "alex_mp_val_agm004796676" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8283472053832091694742994626231814903386818438571276003841191361219004250439819443970223138501225332690000308266662702647030305101726620814455848784840817

CO_8283472053832091694742994

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

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2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Se4Y2Yb

A4B2C

[ 70, 39, 39, 34, 34, 34, 34 ]

[ "Se", "Y", "Yb" ]

[ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ]

3

7

[ [ 4.140078, 0, 2.5350666354601877e-16 ], [ -4.1089798338615817e-16, 6.710473316424643, -2.191702728609391 ], [ 0, 0, 7.21201006 ] ]

[ [ -2.0544899169307909e-16, 3.3552366582123216, 2.5101536656953045 ], [ 0, 0, 0 ], [ 2.070039, 3.3552366582123216, -1.0958513643046952 ], [ 2.0700389999999995, 5.07368150697561, 3.7933219649267373 ], [ -1.0621137613355448e-16, 1.7345634056693402, 4.963103941746173 ], [ 2.070039, 1.6367918094490332, 1.226985366463872 ], [ -3.046866072526037e-16, 4.975909910755303, 0.05720338964443617 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

1.0859

unknown

null

{"alex_mp_file_key": "3661", "alex_mp_id": "mp-1215857", "alex_mp_split": "val", "chemical_system": "Se-Y-Yb", "dft_bulk_modulus": NaN, "dft_mag_density": -3.244607480357402e-06, "hhi_score": 2398.155579257999, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.25396347045898, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "94843503724555390248560806118073197651360962481142216291181663000430087751167539105976913917560650187626732067598002688367399628096958350016806306715348", "id": "MD_9484350372455539024856080"}

MD_9484350372455539024856080

2025-07-10T13:10:13

2470413595204444950195162607671136289502778204383721166868357727650519014670057042641746921532158639876855631877822763721269374325375623549739182112371392

PO_2470413595204444950195162

null

[ "alex_mp_val_mp-1215857" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

47435121757486532174229182037504459456188332482417305922942125664105348242744500129165713250089458440726230049078339177098581631102537399844927975465139

CO_4743512175748653217422918

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

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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Bi2Cl6Hg2

BiCl3Hg

A3BC

[ 80, 80, 83, 83, 17, 17, 17, 17, 17, 17 ]

[ "Bi", "Cl", "Hg" ]

[ 0.2, 0.6, 0.2 ]

3

10

[ [ 5.81586243, 0, 3.5611886545904237e-16 ], [ -0.12228100950162354, 6.178574388387457, 3.784026537331267e-16 ], [ 0, 0, 8.75999938 ] ]

[ [ 0.5683400418019956, 4.234941503370999, 2.1899998450000004 ], [ 5.125241378696381, 1.9436328850164575, 6.569999535 ], [ 2.3851054003449277, 0.29703088586263066, 2.189999845 ], [ 3.3084760201534493, 5.881543502524826, 6.569999535000001 ], [ 1.8779827460423495, 1.2229331372687464, 8.268367278395882 ], [ 3.815598674456027, 4.95564125111871, 0.49163210160411874 ], [ 1.8779827460423495, 1.2229331372687464, 4.871631791604118 ], [ 3.815598674456027, 4.95564125111871, 3.8883675883958824 ], [ 5.613881183966857, 1.8252211865061945, 2.1899998450000004 ], [ 0.0797002365315188, 4.353353201881262, 6.569999535 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11729881946467707627357513610540942835732633014743389073420782976348796977567481676491454343004888150944125461687959118159258228515099988744683744751569093

1

VASP

PBE

null

{"alex_mp_file_key": "24965", "alex_mp_id": "alex<agm003057912>", "alex_mp_split": "val", "chemical_system": "Bi-Cl-Hg", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 3944.822489278572, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 9.379773139953612, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "11658796797855310519377444439739843343872196500240622030896898288104490189928442633113004331201595759393523891663357447224125086683456966184678134542801598", "id": "MD_1165879679785531051937744"}

MD_1165879679785531051937744

2025-07-10T13:10:13

4835050944820579024155580635719463783533944348998487333565320208908391228930281822705467030517750481957123693674681346018758029169831730181586743634333588

PO_4835050944820579024155580

null

[ "alex_mp_val_agm003057912" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8150841786124891105696647428245205562924208427799128479975428623897021582331159386174884116724722031999373821138533631823088695067382653242112785536441407

CO_8150841786124891105696647

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

Ag2F2Hg2

AgFHg

ABC

[ 47, 47, 80, 80, 9, 9 ]

[ "Ag", "F", "Hg" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

6

[ [ -4.5017940731028325, 0, 2.3605800685254237 ], [ -1.3261675244304465, 4.4190480090321484, -2.529095784982961 ], [ 1.3261675244304465, -4.4190480090321484, -2.943814985017039 ] ]

[ [ -4.553053243338771, 3.92101877955686, -0.47363019703671644 ], [ -0.6118245919792852, -1.7114947750407854, -3.9032483969293406 ], [ -4.359639984985206, 1.1047620022580378, -1.2565385149464237 ], [ -2.3930511246690447, -1.1047620022580373, -0.6755021522654414 ], [ -0.6832553191480695, 0.6153346264942511, -1.3030164325626958 ], [ -0.9045579551881237, -2.8248586310103247, -1.7250564106831126 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5038602316619137995653543874900471791710643050864351395874403298765250983890551813090396376054988922037723878277836783604334232654615505086272354409422377

1

VASP

PBE

null

{"alex_mp_file_key": "18100", "alex_mp_id": "alex<agm002061087>", "alex_mp_split": "val", "chemical_system": "Ag-F-Hg", "dft_bulk_modulus": NaN, "dft_mag_density": -1.6073310567905907e-06, "hhi_score": 2447.170333317621, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.52422332763672, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I2_12_12_1", "hash": "12915102527424371434939031388290565276113517781999751021677327976191723253652104847733272186296870430847212632368154297883043299587790857040365423621418776", "id": "MD_1291510252742437143493903"}

MD_1291510252742437143493903

2025-07-10T13:10:13

9664956655074844275317591504015522026800131337822591086903742110317213500416123218381304582129862353980472686511206799534581181090210534946024814090057328

PO_9664956655074844275317591

null

[ "alex_mp_val_agm002061087" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1400843166063473639713660142991749016247281604003860085833132490201968717318308607755080332898821651366143723914011632970175521954191510303688476042330690

CO_1400843166063473639713660

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

Co4Sc4Sn4

CoScSn

ABC

[ 21, 21, 21, 21, 27, 27, 27, 27, 50, 50, 50, 50 ]

[ "Co", "Sc", "Sn" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

12

[ [ 4.442464, 0, 2.720224658963674e-16 ], [ -4.2190306877425466e-16, 6.8902, 4.2190306877425466e-16 ], [ 0, 0, 7.155297 ] ]

[ [ 1.1106159999999996, 6.751948137, 1.5083509181940005 ], [ 1.1106159999999998, 3.3068481370000002, 2.0692975818060004 ], [ 3.331848, 0.138251863, 5.646946081806 ], [ 3.331848, 3.583351863, 5.0859994181940005 ], [ 1.110616, 1.0267293726, 3.9317856144210004 ], [ 1.1106159999999998, 4.471829372599999, 6.8011598855790005 ], [ 3.3318479999999995, 5.863470627400001, 3.2235113855790005 ], [ 3.331848, 2.4183706274, 0.3541371144210004 ], [ 1.1106159999999998, 5.3968249422, 4.386182750406001 ], [ 1.1106159999999998, 1.9517249422, 6.346762749594 ], [ 3.331848, 1.4933750578, 2.769114249594 ], [ 3.3318479999999995, 4.9384750578, 0.8085342504060005 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12698883641507145507998855951056221303785799004535937788160346473593113089030927441760613689431299476801453008632368986804364207757743948048187064217294786

1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "1688", "alex_mp_id": "mp-1102101", "alex_mp_split": "val", "chemical_system": "Co-Sc-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000600283582579, "hhi_score": 2476.9067492260874, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 108.70055389404295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "4286997561533637894962546858484483944382487249894662158611367837049615558794918081176910172643706349563542439316309342579260129943628946987993462331884106", "id": "MD_4286997561533637894962546"}

MD_4286997561533637894962546

2025-07-10T13:10:13

7056099926042806296936008155346749842577382613197699689709035583952974927566995986478279670456787851589993099339181919520116129957536906979475450201800465

PO_7056099926042806296936008

null

[ "alex_mp_val_mp-1102101" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7970794050234575772990749416998596818989162292337218579303113157194848851136750342706636154628119713858636328741035631364817422922230552479004458515942018

CO_7970794050234575772990749

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

Br2Te2

BrTe

AB

[ 52, 52, 35, 35 ]

[ "Br", "Te" ]

[ 0.5, 0.5 ]

2

4

[ [ -1.9457289364609727, -3.614281820551375, -0.9356653392275754 ], [ -4.104740451301362, 0, -0.9356653392275754 ], [ 0, 0, -9.47152954 ] ]

[ [ -5.237626822464221, -3.128725755650131, -5.43725069124183 ], [ -0.8128425652981148, -0.48555606490124437, -5.905609527213322 ], [ -2.4038003007869553, -1.4359235904808598, -8.397647255786417 ], [ -3.6466690869753795, -2.1783582300705153, -2.945212962668735 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5618228837439280194182113760076939238589748118258460230421601761529935028024336257581647312149489270509429120129978592372238308306118203351977162394790465

1

VASP

PBE

null

{"alex_mp_file_key": "30577", "alex_mp_id": "alex<agm003163139>", "alex_mp_split": "val", "chemical_system": "Br-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 2.991033137057224e-05, "hhi_score": 5670.144189991518, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.83413028717041, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "13359872116622500409753858256978303749003360454865942505257258912445197695080874875023224412409529370722163457820253148936845005780692630347056584817341856", "id": "MD_1335987211662250040975385"}

MD_1335987211662250040975385

2025-07-10T13:10:13

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PO_1110164006423343332069394

null

[ "alex_mp_val_agm003163139" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7026268377222967345377121065324406539192044117769941790171685621793088914509790217441687867107075132915390910150521216230806562899611260768367180417479701

CO_7026268377222967345377121

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

Ag5CeEr4

A5B4C

[ 58, 68, 68, 68, 68, 47, 47, 47, 47, 47 ]

[ "Ag", "Ce", "Er" ]

[ 0.5, 0.1, 0.4 ]

3

10

[ [ 3.70338319, 0, 2.267668184824807e-16 ], [ -2.267668184824807e-16, 3.70338319, 2.267668184824807e-16 ], [ 0, 0, 18.69175514 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 11.176969193654905 ], [ 0, 0, 3.846534046893984 ], [ 0, 0, 14.845221093106018 ], [ 0, 0, 7.514785946345096 ], [ 1.8516915949999997, 1.851691595, 5.679320638904984 ], [ 1.8516915949999997, 1.851691595, 16.592938142958953 ], [ 1.8516915949999997, 1.851691595, 9.34587757 ], [ 1.8516915949999997, 1.851691595, 2.0988169970410495 ], [ 1.8516915949999997, 1.851691595, 13.012434501095019 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12094890749129439217417979994905013183216623454781931643319894976297726478770403715375537168464320181285752959430203783125347012564557813656244698077760354

1

VASP

PBE

null

{"alex_mp_file_key": "35098", "alex_mp_id": "alex<agm003644157>", "alex_mp_split": "val", "chemical_system": "Ag-Ce-Er", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0057917558931065, "hhi_score": 2420.070849459359, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 59.49993133544922, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "5941542993841076959953026143037133278474927854950437838132100510891360215409042057719701727996887332645758130119547738286748669709333073172367617946147517", "id": "MD_5941542993841076959953026"}

MD_5941542993841076959953026

2025-07-10T13:10:13

1172174899532298268627821184489378412624964229553440277875882850194960312457572634656847072597869168084259719338947686451038881235701702762740312571033641

PO_1172174899532298268627821

null

[ "alex_mp_val_agm003644157" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

799975778164463178046022987556689217255450318181739993448303200904533193321031545962805358635376711502097594131316874035502255327753442531032548550976101

CO_7999757781644631780460229

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

H8Hf2Ta

A8B2C

[ 72, 72, 73, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "H", "Hf", "Ta" ]

[ 0.7272727272727273, 0.18181818181818182, 0.09090909090909091 ]

3

11

[ [ 3.0386074217163146, 0, -0.7817434221532613 ], [ 0.42919952803601435, -4.381110443750834, 1.6682825007917859 ], [ -3.0386074217163146, 0, -5.514604947846738 ] ]

[ [ 0.6620081115950336, -1.4898175919164969, -3.723147555343697 ], [ -0.23280858355901943, -2.8912928518343377, -0.9049183138645166 ], [ -1.5193037108581573, 0, -5.905476658923369 ], [ -1.0324836542358062, -2.4964585916670425, -4.013225257023114 ], [ 1.4291757963403058, -4.194314483527076, -0.7411955418532028 ], [ 0.9863582614144959, -2.9587858297200187, -2.462410726020062 ], [ 0.16759047774716224, -0.9266811339861272, -5.644930455735522 ], [ -0.5571587333784815, -1.4223246140308154, -2.1656551431881517 ], [ -0.9999762683042908, -0.18679596022375855, -3.886870327355011 ], [ 1.4616831822718208, -1.8846518520837916, -0.6148406121850992 ], [ 0.2616090502888519, -3.454429309764707, 1.016864586527308 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "62208", "alex_mp_id": "alex<agm003529664>", "alex_mp_split": "val", "chemical_system": "H-Hf-Ta", "dft_bulk_modulus": NaN, "dft_mag_density": -4.3072070235096e-05, "hhi_score": 3340.034771947496, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 146.9794464111328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1615061400772862130880612374140772957212720223012696363500707439838468060593969710244120771013435630242362812761115711102208625133131837235729516015281122", "id": "MD_1615061400772862130880612"}

MD_1615061400772862130880612

2025-07-10T13:10:13

61012722483795756842995320579215562749210262041393091419162144297051965985235802267211101207700076096963034218466758415214705309657770761466913073898845

PO_6101272248379575684299532

null

[ "alex_mp_val_agm003529664" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6292268977800463461406957239775043828681228271723206391251159355429631943751184718708982984693543293090009517147551336259816253212241803310841328292487625

CO_6292268977800463461406957

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

GaIrMg

ABC

[ 12, 31, 77 ]

[ "Ga", "Ir", "Mg" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

[ [ 0.33039567644809836, -3.016785860564335, 1.001345500389419 ], [ 3.0348242505154217, 0, -1.001345500389419 ], [ -0.33039567644809836, 3.016785860564335, 4.098218559610581 ] ]

[ [ 1.9883087794628922, -1.1673863773687903, 0.9264956318500289 ], [ 0.801791594163749, 0.8943972740070305, 2.4300270250116536 ], [ 2.873881082776959, -0.17953185284446868, 3.6104405851060832 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8401695549875883188525031491291997709901705527884022266704868509191474149955571242504535704922937224940508725571245740769244174628168980203983291088359651

1

VASP

PBE

null

{"alex_mp_file_key": "28621", "alex_mp_id": "alex<agm001836234>", "alex_mp_split": "val", "chemical_system": "Ga-Ir-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 1.97050138910702e-07, "hhi_score": 6616.013904172999, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 135.1021270751953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4mm", "hash": "9096177988162757784658072834629821859732026984836062519716161420950011003171978579218523487801884932148953311489009436668648864932510508870308166348816828", "id": "MD_9096177988162757784658072"}

MD_9096177988162757784658072

2025-07-10T13:10:13

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PO_1876994303376403621563956

null

[ "alex_mp_val_agm001836234" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4540746066638603983203258937603523910960100866549254631610484783717640520018177901198670404176120595649475651091886004488770773150689874399636440233075243

CO_4540746066638603983203258

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

Ag4Al4O8

AgAlO2

A2BC

[ 13, 13, 13, 13, 47, 47, 47, 47, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Ag", "Al", "O" ]

[ 0.25, 0.25, 0.5 ]

3

16

[ [ 5.476474, 0, 3.353373177356851e-16 ], [ -3.3593788452598697e-16, 5.486282, 3.3593788452598697e-16 ], [ 0, 0, 7.03259 ] ]

[ [ 5.128860289324, 5.485398708598001, 6.15691299097 ], [ 3.085850710676, 2.7422577085979998, 2.6406179909700005 ], [ 0.34761371067599983, 2.7422577085979998, 0.8756770090300002 ], [ 2.3906232893239996, 5.485398708598001, 4.391972009030001 ], [ 2.4375676244519995, 5.4778989611040005, 0.9492308678400005 ], [ 3.0389063755479997, 2.734757961104, 6.08335913216 ], [ 0.30066937554799983, 2.734757961104, 4.46552586784 ], [ 5.175804624452, 5.4778989611040005, 2.5670641321600005 ], [ 2.0582944175819997, 3.0923757669920002, 1.2272713460800002 ], [ 3.4181795824179995, 0.349234766992, 5.805318653920001 ], [ 0.679942582418, 0.349234766992, 4.74356634608 ], [ 4.796531417582, 3.0923757669920002, 2.2890236539200006 ], [ 2.5696985126499996, 3.763227357388, 3.994616608850001 ], [ 5.307935512649999, 3.763227357388, 6.55426839115 ], [ 0.16853848734999993, 1.020086357388, 0.47832160885000014 ], [ 2.9067754873499996, 1.020086357388, 3.0379733911500004 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

0.8252

unknown

null

{"alex_mp_file_key": "2171", "alex_mp_id": "mp-11794", "alex_mp_split": "val", "chemical_system": "Ag-Al-O", "dft_bulk_modulus": NaN, "dft_mag_density": 7.357397280203057e-06, "hhi_score": 1162.7097260053558, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.6187744140625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pna2_1", "hash": "3163033097240610259521618968519440443229733643171064985606882100198154786997985480805972767051341101715955901434016712158005185944807991167139092179895302", "id": "MD_3163033097240610259521618"}

MD_3163033097240610259521618

2025-07-10T13:10:13

3547063466978049750766749435886077079443145735093224417443396679133093895603541825863095873574123670329046902282289357845019612562392123773883866938060224

PO_3547063466978049750766749

null

[ "alex_mp_val_mp-11794" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2262435686028626490067042520177000910207489264751258029723832247505917891910852680695554317603722105526353720383662475219079802485497484723318842610507250

CO_2262435686028626490067042

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

[ 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

Cd2OsSm8

A8B2C

[ 62, 62, 62, 62, 62, 62, 62, 62, 48, 48, 76 ]

[ "Cd", "Os", "Sm" ]

[ 0.18181818181818182, 0.09090909090909091, 0.7272727272727273 ]

3

11

[ [ 5.194787704036656, 0, -1.5695759884659564 ], [ 0.6986770468996398, -6.660842825296459, 2.31239453138819 ], [ -5.194787704036656, 0, -7.811743651534043 ] ]

[ [ -1.709311507729899, -3.8738584638924114, -5.657266979328737 ], [ 2.472404223226893, -6.32288984444183, -1.198463242781176 ], [ 1.5289753501359091, -4.779784709664626, -4.320906978333596 ], [ 0.2479423845509453, -1.4088332007677473, -8.560710817496883 ], [ -0.8302983032362703, -1.8810581156318327, -2.7480181302782127 ], [ -1.773727176327253, -0.33795298085462894, -5.870461865830634 ], [ 2.407988554629539, -2.786984361404048, -1.4116581292830717 ], [ 0.45073466234869536, -5.252009624528712, 1.4917857088850737 ], [ 1.1511492638918115, -1.983244636534979, -5.5713886544988185 ], [ -0.45247221699217166, -4.67759818876148, -1.4975364541129905 ], [ 2.597393852018328, 0, -0.7847879942329783 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "58538", "alex_mp_id": "alex<agm003528489>", "alex_mp_split": "val", "chemical_system": "Cd-Os-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006761599793085, "hhi_score": 3555.334587609368, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 30.458683013916016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11183196038097042562117592745215162406690983681558435955551532504800650437983227212753577423103222125619236088413385451703766089650541649602969691328479399", "id": "MD_1118319603809704256211759"}

MD_1118319603809704256211759

2025-07-10T13:10:13

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PO_8703830753771742512134228

null

[ "alex_mp_val_agm003528489" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2211318624496901884587994325150361881448445888455849101783624215263069801578987313884589379365962314775780407714910219107714802893880407752235817130314669

CO_2211318624496901884587994

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

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

Au2F8Sr2

AuF4Sr

A4BC

[ 38, 38, 79, 79, 9, 9, 9, 9, 9, 9, 9, 9 ]

[ "Au", "F", "Sr" ]

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

3

12

[ [ 1.1577629256270332, -5.260020898983274, 2.497124207819491 ], [ 5.3859293394638295, 0, -2.497124207819491 ], [ -1.1577629256270332, 5.260020898983274, 4.559766292180509 ] ]

[ [ 1.057041603459199, 1.3150052247458186, 2.279883146090254 ], [ 4.3288877360046305, -1.3150052247458186, 2.2798831460902544 ], [ -0.5788814628135166, 2.630010449491637, 5.808328396090254 ], [ 2.6929646697319147, 0, 5.808328396090254 ], [ 5.7701160428844265, -2.872219105229002, 0.8766832294649403 ], [ 3.476791123241777, 0.9751138254978253, 2.987209309895059 ], [ -0.3841867034205964, 2.872219105229001, 3.6830830627155686 ], [ 0.9451433854849931, 0.24220865573736355, 4.58370829021506 ], [ 1.909138216222052, -0.9751138254978253, 1.57255698228545 ], [ 3.238468305127641, -3.6051242749894623, 2.473182209784941 ], [ 4.440785953978836, -0.24220865573736414, -0.023941998034550736 ], [ 2.147461034336188, 3.6051242749894623, 2.086584082395569 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "49376", "alex_mp_id": "alex<agm002148151>", "alex_mp_split": "val", "chemical_system": "Au-F-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0099980242398898, "hhi_score": 1591.371398548671, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.3485221862793, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mcm", "hash": "4875300866925720556167611799623942852099935440194939726714785084311187454587226379405641944960255465899829266720067465556726734257602709733069677614966328", "id": "MD_4875300866925720556167611"}

MD_4875300866925720556167611

2025-07-10T13:10:13

4605181945055803688107720864851964077332963530941014802154379374916836323814127039388292401612142370517506252321325661779486521617151954701762431454007375

PO_4605181945055803688107720

null

[ "alex_mp_val_agm002148151" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

13271667919417857750198124142380696720942612695809391249939625926857449527987855067047780602253847681305982865932979529364184744207483800585072887773098870

CO_1327166791941785775019812

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

GaMgO6Pb2

A6B2CD

[ 12, 31, 82, 82, 8, 8, 8, 8, 8, 8 ]

[ "Ga", "Mg", "O", "Pb" ]

[ 0.1, 0.1, 0.6, 0.2 ]

4

10

[ [ -1.716727606025652, -4.5247338134235715, -2.60850566004796 ], [ -4.839459655336449, 0, -2.60850566004796 ], [ 0, 0, -5.79348398 ] ]

[ [ -1.243451065321018, -0.8581641823675841, -3.4865573176205578 ], [ -4.484779892505893, -3.095157965510525, -9.060013343395564 ], [ -3.0461841755979204, -2.102315262175741, -5.935500291353986 ], [ -6.389784213548361, -4.409891227773701, -5.525732399975708 ], [ -3.3887821055566922, -3.7257633752339863, -7.53113794386186 ], [ -4.024421921998835, -0.10412625133349589, -6.526523324285779 ], [ -0.8120392917272947, -1.8467384328121368, -5.443266850029212 ], [ -3.2610587336967582, -1.4057176957196125, -3.6050705091815045 ], [ -3.043538484234596, -4.059052462595802, -4.474851549444877 ], [ -5.309004377430884, -2.5503236361910115, -5.134716018242229 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "57102", "alex_mp_id": "alex<agm004950453>", "alex_mp_split": "val", "chemical_system": "Ga-Mg-O-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000119924518534, "hhi_score": 1552.7903903283852, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 91.59185028076172, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3", "hash": "10823890616117859896073022940194331570725351577822284761001034408491005688453869587446601898275201852905322186311197606722436861886224833597582565216899600", "id": "MD_1082389061611785989607302"}

MD_1082389061611785989607302

2025-07-10T13:10:13

3347117260344246249505416650245262379715316201085024131498636000924813384377214816551633327482174605864368570953946743788295655155613115059637688278235626

PO_3347117260344246249505416

null

[ "alex_mp_val_agm004950453" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6085553957711102363064991568487197848264283005812153554535852545151338514731346359992476016660058183189506550748802892291840902433073952580994055502822361

CO_6085553957711102363064991

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

Cu2IrTm8

A8B2C

[ 69, 69, 69, 69, 69, 69, 69, 69, 29, 29, 77 ]

[ "Cu", "Ir", "Tm" ]

[ 0.18181818181818182, 0.09090909090909091, 0.7272727272727273 ]

3

11

[ [ 4.806071145431556, 0, -1.4110240832641865 ], [ 0.5423859043254583, -6.2900942572154905, 1.8474137156022774 ], [ -4.806071145431556, 0, -7.479436786735814 ] ]

[ [ -1.663167161582499, -3.5145153140974945, -5.6648925536317964 ], [ 2.132019632014667, -6.149164569580693, -1.6286158915965667 ], [ 1.3316387819649629, -4.2559163327097975, -4.354783079350513 ], [ 0.26966188138138564, -1.3114503716157275, -7.971968973351068 ], [ -0.7892528776395038, -2.0341779245056935, -2.6882640750472104 ], [ -1.589871548109722, -0.14092968763479818, -5.414361440626103 ], [ 2.205553065907957, -2.775578943117996, -1.3781546007659276 ], [ 0.27272402294407333, -4.978643885599763, 0.9289218189533442 ], [ 1.0389914939705729, -1.754634876446317, -5.351565276740829 ], [ -0.49660558964511503, -4.535459380769174, -1.6914818776568947 ], [ 2.403035572715778, 0, -0.7055120416320932 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

13165480335118997509817442771038010393029753258527946752027332478757299997051131526878940269646659551445874171154379517320285912709127079147531781254378117

1

VASP

PBE

null

{"alex_mp_file_key": "67228", "alex_mp_id": "alex<agm003529419>", "alex_mp_split": "val", "chemical_system": "Cu-Ir-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 9.220420106638509e-05, "hhi_score": 3668.568738095848, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 62.72628784179688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1181212156323159438689485922703077580471091529835848511893127878564281394707869878545613530578289374825591469156028777560625774738780088308572343112230697", "id": "MD_1181212156323159438689485"}

MD_1181212156323159438689485

2025-07-10T13:10:13

8628441797069974797991320636947166148800289233161869047462352330917376769371990894240581787297880941788616941494514626234714281405962859162122575950990750

PO_8628441797069974797991320

null

[ "alex_mp_val_agm003529419" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3183239697487739085620294766212742895355571368515711446178420405229688489409592227612122372417846198767047883651387042144343005244268327743938094624285249

CO_3183239697487739085620294

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

Ce2Mo2N8Sr2

CeMoN4Sr

A4BCD

[ 38, 38, 58, 58, 42, 42, 7, 7, 7, 7, 7, 7, 7, 7 ]

[ "Ce", "Mo", "N", "Sr" ]

[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]

4

14

[ [ 5.95214311, 0, 3.644636503864236e-16 ], [ -3.559378113113853e-16, 5.8129055913787235, -1.7733307352736067 ], [ 0, 0, 7.09937341 ] ]

[ [ 4.464107332499999, 4.14846139783665, 5.313792526665151 ], [ 1.4880357775, 1.664444193542074, 0.0122501480612425 ], [ 4.464107332499999, 4.638721564768251, 1.798935931633983 ], [ 1.4880357775, 1.1741840266104722, 3.5271067430924106 ], [ 4.464107332499999, 1.506564863873445, 1.8266551008366798 ], [ 1.4880357774999997, 4.306340727505279, 3.499387573889714 ], [ 2.9353077076968535, 5.513109810215007, 3.3251243474681567 ], [ 5.911379262696854, 0.29979578116371686, 2.0009183272582374 ], [ 3.016835402303146, 0.29979578116371686, 2.0009183272582374 ], [ 0.04076384730314566, 5.513109810215007, 3.3251243474681567 ], [ 4.464107332499999, 2.7078066290434992, 0.38971488998248544 ], [ 1.4880357774999997, 3.105098962335224, 4.936327784743908 ], [ 4.464107332499999, 2.6790537309553595, 3.22700072600814 ], [ 1.4880357774999997, 3.1338518604233645, 2.0990419487182534 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7887008944506623291418067505703776575587409746032955755537457493883378044953890850320183090523172604175996253401239836644101926831171371106613516857055512

1

VASP

PBE

null

{"alex_mp_file_key": "35427", "alex_mp_id": "alex<agm005055534>", "alex_mp_split": "val", "chemical_system": "Ce-Mo-N-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 2.165833057205114e-07, "hhi_score": 3249.1596058812315, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 90.17999267578124, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "2636910727764514344733339384306423541411953130009304529638005303433998770116958465627150805289899952340012521351580502835691429642262236469606764907908357", "id": "MD_2636910727764514344733339"}

MD_2636910727764514344733339

2025-07-10T13:10:13

12200324073296921772277786275459186660861674387448268371095452896319227971863978500476777521596241526991055524309760741017990398212549220408220360849769099

PO_1220032407329692177227778

null

[ "alex_mp_val_agm005055534" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9544563334514780152174887553516250806356631452358219268649890634645778614373147867052337312389488543071416072882928231499198024431202870614747095327238528

CO_9544563334514780152174887

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

AuCa2Ge3Pt4

A4B3C2D

[ 20, 20, 32, 32, 32, 78, 78, 78, 78, 79 ]

[ "Au", "Ca", "Ge", "Pt" ]

[ 0.1, 0.2, 0.3, 0.4 ]

4

10

[ [ 4.09498938, 0, 2.5074578183797023e-16 ], [ -2.5074578183797023e-16, 4.09498938, 2.5074578183797023e-16 ], [ 0, 0, 11.59366059 ] ]

[ [ 2.04749469, 0, 2.9606682355308522 ], [ -1.2537289091898512e-16, 2.04749469, 8.632992354469149 ], [ 0, 0, 5.796830295 ], [ 2.04749469, 0, 10.068625606653953 ], [ -1.2537289091898512e-16, 2.04749469, 1.525034983346048 ], [ 2.04749469, 2.04749469, 2.5074578183797023e-16 ], [ 0, 0, 0 ], [ 2.04749469, 0, 7.659266655378164 ], [ -1.2537289091898512e-16, 2.04749469, 3.934393934621837 ], [ 2.04749469, 2.04749469, 5.796830295 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "28559", "alex_mp_id": "alex<agm004506797>", "alex_mp_split": "val", "chemical_system": "Au-Ca-Ge-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -1.9309370992897103e-06, "hhi_score": 6141.1618160881935, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 95.62598419189452, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "5671372714726682147284630608244385292974546378843744385468189457239392730936221647770673010917917819762454031303002710003214268823391680310078033936118956", "id": "MD_5671372714726682147284630"}

MD_5671372714726682147284630

2025-07-10T13:10:13

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PO_1006526555889180304117556

null

[ "alex_mp_val_agm004506797" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8720589619635677005647256348863639051745436561188829880885805649354695445230163519598243179069631395618581044849880219418769146598690066212274148514600719

CO_8720589619635677005647256

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

Br6Cs2PbSn

A6B2CD

[ 55, 55, 50, 82, 35, 35, 35, 35, 35, 35 ]

[ "Br", "Cs", "Pb", "Sn" ]

[ 0.6, 0.2, 0.1, 0.1 ]

4

10

[ [ 2.43315434892773, 6.881999759201346, 4.214346955000001 ], [ 2.43315434892773, 6.881999759201346, -4.214346954999999 ], [ -4.866308697855459, 6.881999759201346, 0 ] ]

[ [ 8.881784197001252e-16, 15.484499458203029, 1.5543122344752192e-15 ], [ -8.584929873335276e-16, 5.161499819401011, 4.440892098500626e-16 ], [ -9.617958627921684e-17, 10.322999638802019, 8.881784197001252e-16 ], [ 0, 0, 0 ], [ 1.2041157744658313, 8.620122779885058, -2.0855896995699665 ], [ -1.2041157744658304, 12.025876497718983, 2.085589699569969 ], [ 1.2041157744658317, 8.620122779885058, 2.0855896995699696 ], [ -1.2041157744658304, 12.025876497718983, -2.0855896995699674 ], [ -2.4082315489316626, 8.620122779885056, 4.552437152606359e-16 ], [ 2.4082315489316635, 12.025876497718983, 2.20929154383974e-15 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

162864012242428528895478186528312167278807439438499169029303454634741592684703272790013664140851717633056609048479589915061814724186814775189377071897844

1

VASP

PBE

null

{"alex_mp_file_key": "24918", "alex_mp_id": "alex<agm004470908>", "alex_mp_split": "val", "chemical_system": "Br-Cs-Pb-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 5102.752207856791, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 9.6046142578125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "8424980707168473525858502766790679420135168001279871512696730291423100969829052034327047133747547896242464207747784102566701576028647499934129849634889450", "id": "MD_8424980707168473525858502"}

MD_8424980707168473525858502

2025-07-10T13:10:13

2952856127630282922897492449855224799996169992626414386265464310802147919774600525426934010919184905356526807081305802379439375780079053434651847557435212

PO_2952856127630282922897492

null

[ "alex_mp_val_agm004470908" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

309878821500083534554901635662392453769001623310064434702652353938753227527731909736628170467584431947815216985966041335205341704777640093502947008256131

CO_3098788215000835345549016

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

Ag2Al7

A7B2

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

[ "Ag", "Al" ]

[ 0.2222222222222222, 0.7777777777777778 ]

2

9

[ [ -2.4766511900000006, -4.289685693705922, -6.066045904875967e-16 ], [ -2.4766511899999997, 4.289685693705922, 3.0330229524379835e-16 ], [ 0, 0, -7.13743969 ] ]

[ [ 0, 0, 0 ], [ -1.6568187700237502, -2.86969428861491, -2.4044168588875037 ], [ -4.133469960023749, -1.4199914050910105, -2.4044168588875037 ], [ -1.639664839952501, -4.64876894342725e-16, -2.4044168588875032 ], [ -3.2964836099762507, -2.86969428861491, -4.733022831112496 ], [ -0.8198324199762508, -1.4199914050910118, -4.733022831112496 ], [ -3.3136375400474996, 2.0787684492662362e-17, -4.733022831112496 ], [ -2.4766511900000006, 1.4298952312353068, -7.13743969 ], [ -2.4766511900000006, -1.4298952312353075, -7.13743969 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "20654", "alex_mp_id": "alex<agm003268277>", "alex_mp_split": "val", "chemical_system": "Ag-Al", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0002432388497871, "hhi_score": 1213.2798584793836, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 81.04100036621094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-31m", "hash": "98621955182000607572879828835203290652635775500839473953211051542048792235513068410416832666054646547353666366474369938047431530944392060405111657157310", "id": "MD_9862195518200060757287982"}

MD_9862195518200060757287982

2025-07-10T13:10:13

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PO_1093367055983286860952970

null

[ "alex_mp_val_agm003268277" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9425986201573692455275947986197900891652296332605985133954146143222175043916792298109345719370101403863413343522686367148029049734508040650502684859585365

CO_9425986201573692455275947

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

In2O2Pb2Tb8

InOPbTb4

A4BCD

[ 65, 65, 65, 65, 65, 65, 65, 65, 49, 49, 82, 82, 8, 8 ]

[ "In", "O", "Pb", "Tb" ]

[ 0.14285714285714285, 0.14285714285714285, 0.14285714285714285, 0.5714285714285714 ]

4

14

[ [ 6.50965545, 0, 3.986014355197312e-16 ], [ -3.738970719150047e-16, 6.106202574902844, -2.33513878620971 ], [ 0, 0, 9.15118691 ] ]

[ [ 4.8822415875, 0.4194964222059541, 1.096949936695014 ], [ 1.6274138624999999, 3.5643920087177876, 0.16941534916372677 ], [ 1.6274138624999996, 5.68670615269689, 5.719098187095277 ], [ 4.8822415875, 2.5418105661850565, 6.646632774626563 ], [ 3.254827725, 3.053101287451422, 3.408024061895145 ], [ 0, 0, 4.575593455 ], [ -1.8694853595750236e-16, 3.053101287451422, 3.408024061895145 ], [ 3.254827725, 0, 4.575593455 ], [ 4.8822415875, 5.4129124557978, 5.003149585988205 ], [ 1.6274138625, 0.6932901191050442, 1.8128985378020854 ], [ 1.6274138624999999, 2.3938044591428875, 6.2596085531747825 ], [ 4.8822415875, 3.7123981157599566, 0.5564395706155079 ], [ 1.6274138624999999, 4.441401703988887, 2.462725995304423 ], [ 4.8822415875, 1.6648008709139575, 4.353322128485867 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10323762812333712001927134764688148083948062037081749421850376356663134168872855329235682570370342524784035705541449132946445417273281413817514221989185794

1

VASP

PBE

null

{"alex_mp_file_key": "33387", "alex_mp_id": "alex<agm005057138>", "alex_mp_split": "val", "chemical_system": "In-O-Pb-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0011692309024598, "hhi_score": 2650.939922285572, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 65.0543441772461, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "7430119808272537124021749441055304488985245923835110982371390527371746028673126017734412088428910776969395035884190438158597640801444984615683807008047897", "id": "MD_7430119808272537124021749"}

MD_7430119808272537124021749

2025-07-10T13:10:13

4810330331750007370008109454114746594482615680506029413976461066593586638748825910352762363108598401583682645961729447717957493457047675669320647637558643

PO_4810330331750007370008109

null

[ "alex_mp_val_agm005057138" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9195641987071760763835950572796734715847315546941259913433609790312652430003302773733035998818672598358397821083840135081865880930983648152994043086731044

CO_9195641987071760763835950

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

BaCa2Li2Si2

A2B2C2D

[ 56, 3, 3, 20, 20, 14, 14 ]

[ "Ba", "Ca", "Li", "Si" ]

[ 0.14285714285714285, 0.2857142857142857, 0.2857142857142857, 0.2857142857142857 ]

4

7

[ [ -2.1829029857081843, -4.121587699173092, -1.1792341633683168 ], [ -4.663962972300342, 0, -1.1792341633683168 ], [ 0, 0, -9.81278551 ] ]

[ [ 0, 0, 0 ], [ -4.002098594191738, -2.4091314826172394, -3.7969593349142317 ], [ -2.844767363816789, -1.7124562165558523, -8.374294501822401 ], [ -0.895284142185108, -0.538931553549523, -6.271867087272375 ], [ -5.951581815823418, -3.582656145623569, -5.8993867494642585 ], [ -5.160453020215449, -3.1064226787443907, -9.028362859512967 ], [ -1.6864129377930772, -1.0151650204287013, -3.142890977223667 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3260771859948938608949658478011937014838031701653092443299089843716115730799646862380534626257239345450846327239704344675278996067236305377604302774983435

1

VASP

PBE

null

{"alex_mp_file_key": "18294", "alex_mp_id": "alex<agm004547183>", "alex_mp_split": "val", "chemical_system": "Ba-Ca-Li-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 9.28534824642833e-06, "hhi_score": 1914.756760892549, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.264835357666016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "2305147580352319512169367173743733798169054682234625861112496316423597605245565999597746076163117109886338833150765733720787009608246350318048092915993432", "id": "MD_2305147580352319512169367"}

MD_2305147580352319512169367

2025-07-10T13:10:13

8813890085536817367249936291251945746969406287177372419422701974809430148299473947020628371735973343786585708313395414364579125567995525251986575824031294

PO_8813890085536817367249936

null

[ "alex_mp_val_agm004547183" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1615790759835069611375698040564984413020948190494406108214909295557189153151068549637529890068416327373477463161377594260472091618694666860172792477670502

CO_1615790759835069611375698

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

AuPdPrZn

ABCD

[ 59, 30, 46, 79 ]

[ "Au", "Pd", "Pr", "Zn" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ -2.481513012940374, 3.793431815227645, -0.010194103825513641 ], [ 4.129027901909001, 0, -1.8706320523244222 ], [ -1.6475148889686264, -3.793431815227645, -3.6066393438500643 ] ]

[ [ -0.4526645963330698, 1.4444146382810565, -2.970743383858391 ], [ -3.2736577407741247, -0.4084220365769376, -3.691314585070268 ], [ -0.8665345800340554, -1.5387561494962236, -3.86255536522038 ], [ 2.4402979177956166, 0.6306021999652758, -2.0780204103013378 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5836543660702464795976514473251649625721984589951846970256881807867366568605978640598868408196934999540747329883613174771541825041150527063714073984187559

1

VASP

PBE

null

{"alex_mp_file_key": "18677", "alex_mp_id": "alex<agm005212377>", "alex_mp_split": "val", "chemical_system": "Au-Pd-Pr-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -3.2058892240943865e-05, "hhi_score": 3157.557817974071, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.94259643554688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "8261260883831518605608379108870150362954522350583368760632738997670993779266011231568093547668942618615543775332217689649981714632277997420621265396971981", "id": "MD_8261260883831518605608379"}

MD_8261260883831518605608379

2025-07-10T13:10:13

4823449019326988585389434152081084768371465589683238807882019061185161552874541890945359103671266252027295845870406684120717821460068610082791253816800791

PO_4823449019326988585389434

null

[ "alex_mp_val_agm005212377" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2348762513624068695723231203990893882214827980397511595519174550849388251757739489124030790426324746193243054226826133485434355171835524496455383647418542

CO_2348762513624068695723231

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

Bi2Ce6Pt

A6B2C

[ 58, 58, 58, 58, 58, 58, 83, 83, 78 ]

[ "Bi", "Ce", "Pt" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 4.02435977, 0, 2.4642096554739393e-16 ], [ -4.604226624684486e-16, 7.519272704407717, 4.341254120000002 ], [ 4.604226624684486e-16, -7.519272704407717, 4.3412541199999986 ] ]

[ [ 1.8826421148262584e-16, -3.0745878993633546, 1.775114151344598 ], [ -1.882642114826258e-16, 3.074587899363354, 1.7751141513445992 ], [ -2.0043210778118108e-32, 5.899289028243653e-17, 5.132279937310804 ], [ 2.0121798850000006, -5.661980765473652, 3.268946119092695 ], [ 2.012179885, -1.8572919389340647, 7.610200239092697 ], [ 2.012179885, 9.406000176448329e-17, 2.1446160018146085 ], [ 2.012179885, -2.506424234802573, 4.341254119999999 ], [ 2.0121798849999997, 2.5064242348025716, 4.341254120000001 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12870275692500390629938287349518927903005992672307163632031804119128270913303690164941132060772602922043586951711386076676521512802598960543165068065361536

1

VASP

PBE

null

{"alex_mp_file_key": "66489", "alex_mp_id": "alex<agm002204572>", "alex_mp_split": "val", "chemical_system": "Bi-Ce-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0220906816389196, "hhi_score": 4738.937505227892, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 63.14851760864258, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "9601015044343597003316700965831179910894901963612451919079257346871169554482767166051842715967758080305277313503079072176948897690909750970982621931186259", "id": "MD_9601015044343597003316700"}

MD_9601015044343597003316700

2025-07-10T13:10:13

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PO_2191678312590731635842681

null

[ "alex_mp_val_agm002204572" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

777998993005210086718955839580379974339230941003071667725683225039265776303049949773356128183897989512644786877610948736569181059533361131077253577723878

CO_7779989930052100867189558

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

CdPdPtZr

ABCD

[ 40, 48, 46, 78 ]

[ "Cd", "Pd", "Pt", "Zr" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 1.351582236947115, 3.822851860306352, 2.3410091050000004 ], [ 1.351582236947115, 3.822851860306352, -2.3410091049999995 ], [ -2.7031644738942298, 3.822851860306352, 0 ] ]

[ [ 0, 0, 0 ], [ 2.220446049250313e-16, 5.734277790459528, 4.440892098500626e-16 ], [ 4.440892098500626e-16, 8.601416685689292, 6.661338147750939e-16 ], [ -3.001115438266122e-16, 2.867138895229764, -1.5568687800060486e-15 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3244462849627721389125414297878520726954379111540133117439885211222171144076511841142098259853934441290604104868294289069681936244053252179663808823033376

1

VASP

PBE

null

{"alex_mp_file_key": "8085", "alex_mp_id": "alex<agm001296903>", "alex_mp_split": "val", "chemical_system": "Cd-Pd-Pt-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": -7.23394170625182e-07, "hhi_score": 5958.63930522094, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 149.3492889404297, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "12347852702992342428232775787705238880687836940081281991947889031044764979054891575321833708737192024290415121940303630218106725444066898822440867646586751", "id": "MD_1234785270299234242823277"}

MD_1234785270299234242823277

2025-07-10T13:10:13

11047255185915356899708671367090451972198853267319238329566808184225942644183390356895546726263698000574486734514470515320613856898658716720543967527448422

PO_1104725518591535689970867

null

[ "alex_mp_val_agm001296903" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10696199183912260393994826132781263968764789225597749085013645769338761930532810456423503955983917949166250389226920388124997929397197080860733715235027621

CO_1069619918391226039399482

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

Ni2P2Tm

A2B2C

[ 69, 28, 28, 15, 15 ]

[ "Ni", "P", "Tm" ]

[ 0.4, 0.4, 0.2 ]

3

5

[ [ 0.5223067979575745, -3.5536002008495466, 1.3696754223221534 ], [ 3.591779333237307, 0, -1.3696754223221534 ], [ -0.5223067979575745, 3.5536002008495466, 4.024627967677847 ] ]

[ [ 0, 0, 0 ], [ 2.563257800438587, 0.8884000502123864, 1.3274762726778466 ], [ 1.0285215327987205, -0.8884000502123868, 2.697151695 ], [ 1.1610556117223765, 1.344181258373149, 3.0447035008517096 ], [ 2.430723721514931, -1.3441812583731487, 0.9799244668261374 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6329192665954173010055959934347246051027172240980092636825660963406869265239656751717469353689156227075837192868891404725532660189172977817961600870747032

1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "6593", "alex_mp_id": "mp-570100", "alex_mp_split": "val", "chemical_system": "Ni-P-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -3.050041251690772e-08, "hhi_score": 2916.452461938465, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 141.2613067626953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "5832798636586142076411140940940638208085869922856016122706467136220439759909290864589767788402130691511258344053578866312983849667918480280366007971643700", "id": "MD_5832798636586142076411140"}

MD_5832798636586142076411140

2025-07-10T13:10:13

8484913997808454803206812779364346251226135999881553350857758654023743633998805833661485340569598273209160361430527629215348193557841606472061315651803886

PO_8484913997808454803206812

null

[ "alex_mp_val_mp-570100" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12546182605017710846167161341140237002414460572832795486598467187329201683792483288163031967865327369773984788295693267718452601382417678630337148142897783

CO_1254618260501771084616716

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

Ru2YbZn3

A3B2C

[ 70, 30, 30, 30, 44, 44 ]

[ "Ru", "Yb", "Zn" ]

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

3

6

[ [ 4.24153912, 0, 2.5971936533831407e-16 ], [ -2.773633932742206e-16, 4.529687963375755, 2.6152165650000008 ], [ 2.773633932742206e-16, -4.529687963375755, 2.615216564999999 ] ]

[ [ 0, 0, 0 ], [ 2.12076956, -2.264843981687878, 1.3076082825000002 ], [ 2.12076956, 2.264843981687877, 1.3076082825000008 ], [ 2.12076956, -1.926410162847028e-16, 2.615216565 ], [ 4.24153912, -1.509895987791919, 2.615216565 ], [ 4.24153912, 1.5098959877919182, 2.6152165650000003 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9767470274471533907601811451092407819167217701588583677247014803029635715043464138703833710361531398802574792850100189904285699060383380598859947870782200

1

VASP

PBE

null

{"alex_mp_file_key": "61053", "alex_mp_id": "alex<agm002324458>", "alex_mp_split": "val", "chemical_system": "Ru-Yb-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 4.4779897690873873e-07, "hhi_score": 4421.323679968918, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 126.6080551147461, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "11091198539298510827339442058768653403869352756875585401284616308067139104530555145888171020762740263607510898502863949464856028919046043752331969403776694", "id": "MD_1109119853929851082733944"}

MD_1109119853929851082733944

2025-07-10T13:10:13

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PO_1165229016739658503381686

null

[ "alex_mp_val_agm002324458" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6139388649690900971264523658840183300319670299265476559336088247231831370585780903359126305924937155192232797986097305042898124604232397587154633477679186

CO_6139388649690900971264523

Alex_MP-20_validation

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

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

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

76

67,521

647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

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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

In2TlY

A2BC

[ 39, 81, 49, 49 ]

[ "In", "Tl", "Y" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 0.7059080942089843, -4.165535782038858, 1.7269652669906261 ], [ 4.224925394479273, 0, -1.7269652669906261 ], [ -0.7059080942089843, 4.165535782038858, 4.304540993009374 ] ]

[ [ 1.7595086501351447, 2.082767891019429, 4.304540993009374 ], [ 0, 0, 0 ], [ 1.2327083721720642, -1.0413839455097147, 3.0157531299999993 ], [ 2.9922170223072087, 1.0413839455097145, 1.2887878630093734 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "2703", "alex_mp_id": "alex<agm003180633>", "alex_mp_split": "val", "chemical_system": "In-Tl-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -3.5798753002884986e-05, "hhi_score": 3860.8176715157033, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.769439697265625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "13043303253832971575530595689693997118769541537660467891458995411772778751479456119812104049698699179732037200855507329856274492568804451174416359653433014", "id": "MD_1304330325383297157553059"}

MD_1304330325383297157553059

2025-07-10T13:10:13

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PO_1000846148826893389759154

null

[ "alex_mp_val_agm003180633" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8096912208443522643123413273322204947877392427665574074406015635484488551371818060755523984507821473469171520857710242212829439801614747283444582599853350

CO_8096912208443522643123413

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

Ho6Pr2ScY3

A6B3C2D

[ 59, 59, 39, 39, 39, 67, 67, 67, 67, 67, 67, 21 ]

[ "Ho", "Pr", "Sc", "Y" ]

[ 0.5, 0.16666666666666666, 0.08333333333333333, 0.25 ]

4

12

[ [ 3.1255178426740775, -5.269875622111838, 0.5309109980193256 ], [ -6.127026265440899, 0, 0.5309109980193256 ], [ 0, 0, -11.80368955 ] ]

[ [ 0.03955381647092239, -3.5122350853713655, -11.272778551980673 ], [ -3.041062239237744, -1.757640536740473, -11.272778551980673 ], [ 1.5881920948366737, -4.3942769341069114, -5.370933776980674 ], [ -4.589700517603495, -0.8755986880049267, -5.370933776980674 ], [ -1.500754211383411, -2.634937811055919, -5.370933776980674 ], [ -2.2711569121431667, -0.43892530562788407, -2.6910653792698924 ], [ -0.7406608327311135, -1.3004096330553525, -8.580436743989912 ], [ -0.7303515106236552, -4.830950316483954, -8.050802174691457 ], [ 0.7810411571681583, -2.1773341163692908, -2.6910653792698924 ], [ -2.2608475900357075, -3.9694659890564856, -2.1614308099714368 ], [ -3.7825495799349795, -3.0925415057425476, -8.050802174691457 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "14730", "alex_mp_id": "alex<agm004629621>", "alex_mp_split": "val", "chemical_system": "Ho-Pr-Sc-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -0.000133140433336, "hhi_score": 3055.51651672872, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.19393539428711, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11939947953724597777297784485680843254371547248980005798527029513858082114807307487676733174475899950685975303523043095194013281379970899604067483050926166", "id": "MD_1193994795372459777729778"}

MD_1193994795372459777729778

2025-07-10T13:10:13

11981114996205559595702833687123773822495250622874056224429974383134660559369065376282115036969788004602366471534949552434699412338659801935412558817992905

PO_1198111499620555959570283

null

[ "alex_mp_val_agm004629621" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8449753361373825118312077235769153510841288645220572496058146196103850732723058127546602717230919372683776995953892692387520212527356330676134709917540053

CO_8449753361373825118312077

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