colabfit/Alex_MP-20_test · Datasets at Hugging Face

Ag4Cl2

Ag2Cl

A2B

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

[ "Ag", "Cl" ]

[ 0.6666666666666666, 0.3333333333333333 ]

2

6

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[ [ 2.2647667206809103, 1.0391626425, 0.506222370796874 ], [ 3.7506945652513, 1.0391626425, 6.315589129189684 ], [ 0.2576331387617559, 3.1174879275, 1.0072397288423136 ], [ 1.7435609833321455, 3.1174879275, 6.816606487235124 ], [ 1.312446700041718, 1.0391626425, 5.131126894436039 ], [ 2.6958810039713383, 3.1174879275, 2.1917019635959583 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "150978", "alex_mp_id": "alex<agm003204265>", "alex_mp_split": "test", "chemical_system": "Ag-Cl", "dft_bulk_modulus": NaN, "dft_mag_density": -1.341297032544444e-05, "hhi_score": 1414.1140509910051, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.60019302368164, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "8204107443279038961269558373704609682894389961449923740262112315055287957773278456538556627675757855152418077015254532288362339276776147190220948216526327", "id": "MD_8204107443279038961269558"}

MD_8204107443279038961269558

2025-07-10T12:24:23

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PO_1620552354629428683118023

null

[ "alex_mp_test_agm003204265" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:18

9799659468928095320492061914360500850498252194288964184901731953316310713983141218941093909329341176283736299603104042703160106406373283814290579509601227

CO_9799659468928095320492061

Alex_MP-20_test

[ "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 test 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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2025-07-10T08:28:36

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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_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Pt6Sm10

Pt3Sm5

A5B3

[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 78, 78, 78, 78, 78, 78 ]

[ "Pt", "Sm" ]

[ 0.375, 0.625 ]

2

16

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "16321", "alex_mp_id": "alex<agm003291005>", "alex_mp_split": "test", "chemical_system": "Pt-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -2.137201360370032e-06, "hhi_score": 5726.309223575448, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 100.98934936523438, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mcm", "hash": "12393874301130126575582246200166775668880482837734011930513512159081387760629675431542792243631939975325496356917827010513503302976345964890191376203604064", "id": "MD_1239387430113012657558224"}

MD_1239387430113012657558224

2025-07-10T12:24:20

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PO_1228318573385980689263138

null

[ "alex_mp_test_agm003291005" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:14

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CO_9801337899198898856241281

Alex_MP-20_test

[ "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 test 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

647,769

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4,260

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null

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2025-07-10T08:28:36

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[ 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_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Cs2Ge4I12Li2

CsGe2I6Li

A6B2CD

[ 55, 55, 3, 3, 32, 32, 32, 32, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]

[ "Cs", "Ge", "I", "Li" ]

[ 0.1, 0.2, 0.6, 0.1 ]

4

20

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "228627", "alex_mp_id": "alex<agm004974692>", "alex_mp_split": "test", "chemical_system": "Cs-Ge-I-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 4545.841836376758, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 5.063525676727295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "11541819764337246597624130498627059356433100110401870152097309651992887650956687730195292816716759572830057311153936137463254735918166621908279685161023296", "id": "MD_1154181976433724659762413"}

MD_1154181976433724659762413

2025-07-10T12:24:23

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PO_1595798142702330921613027

null

[ "alex_mp_test_agm004974692" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:19

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CO_9806907392351133786016817

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]

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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Co2InTi

A2BC

[ 22, 49, 27, 27 ]

[ "Co", "In", "Ti" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 3.05587819, 0, 1.8711857219838538e-16 ], [ -1.8711857219838538e-16, 3.05587819, 1.8711857219838538e-16 ], [ 0, 0, 6.13042695 ] ]

[ [ 1.527939095, 1.527939095, 1.8711857219838538e-16 ], [ 1.527939095, 1.527939095, 3.065213475 ], [ 0, 0, 4.768827368793399 ], [ 0, 0, 1.361599581206601 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10673527630222084095431156739391066746697422108371534767822976770589255789889066342717271509871938457034498240775621185029677158699051289083940129901635602

1

VASP

PBE

null

{"alex_mp_file_key": "174837", "alex_mp_id": "alex<agm001116762>", "alex_mp_split": "test", "chemical_system": "Co-In-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0191304839710555, "hhi_score": 2225.839811380012, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 141.0796356201172, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "686582555202476379490086531765387370795846856081799480267027963438805402561536204606286659335475482898977744623589199542313072222176615256476410608227151", "id": "MD_6865825552024763794900865"}

MD_6865825552024763794900865

2025-07-10T12:24:22

3332303466884281583351506446678368947610208172233105160524173460920663711634387979811702165571282370316120233289001775914763465270237241751875826202708572

PO_3332303466884281583351506

null

[ "alex_mp_test_agm001116762" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:18

9817840993808647677699486801968359123969272181847610791829785691527368450638858969375095465630700596853506634909220586528513965013983893186896401456190118

CO_9817840993808647677699486

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]

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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

AgMgSc2

A2BC

[ 12, 21, 21, 47 ]

[ "Ag", "Mg", "Sc" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 3.2435520736551644, 0, -0.9624029464001947 ], [ 0.6316464768677664, -4.529224954249357, 2.1288154275968734 ], [ -3.2435520736551644, 0, -4.984612043599805 ] ]

[ [ -0.26577955670577935, -3.2774206409235926, -0.8957472938871877 ], [ 0.6410583502236855, -4.509921306909847, -3.7864790042604186 ], [ 0.904309176580325, -1.2469638853249085, -2.89925419943518 ], [ 1.9213042390961759, -2.288756643049543, 0.5282876655752116 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1732371535981730089020618483487342697801237498736147023276038892144338974673324532283599846451473070140228412976968783417391143824606005299039940274658855

1

VASP

PBE

null

{"alex_mp_file_key": "190852", "alex_mp_id": "alex<agm003167874>", "alex_mp_split": "test", "chemical_system": "Ag-Mg-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0036071254485803, "hhi_score": 2556.548738738908, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 60.75852584838867, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imm2", "hash": "4552259129248711503157084240207375823764081374017359785553507022720608486729877010653362168170199952675860370086943596255844615334342247296185508091234037", "id": "MD_4552259129248711503157084"}

MD_4552259129248711503157084

2025-07-10T12:24:20

3655983440266803351866891310636801173802889850513485526912249184350054731311259392589181535641263039212480557650026085926026356168818353857126755258593724

PO_3655983440266803351866891

null

[ "alex_mp_test_agm003167874" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:15

9820785637959585202412747576800815789994613075237803663880827055357245909973987054960051075605260096332819729580683923111630396910120253472332793537808237

CO_9820785637959585202412747

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]

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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

CeGe2Tm

A2BC

[ 58, 69, 32, 32 ]

[ "Ce", "Ge", "Tm" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 4.02145043, 0, 2.4624281985146234e-16 ], [ -2.459768305149644e-16, 4.017106494480254, -1.6110910844619026 ], [ 0, 0, 5.81368715 ] ]

[ [ 2.010725215, 0.06404689807900571, 0.1596950120982604 ], [ -1.8249482754416083e-16, 2.9803667093438015, 1.6175813151067986 ], [ 2.010725215, 1.1738224998129023, 2.9268176946541575 ], [ -1.138388815065613e-16, 1.8591300215836986, 4.635568567260274 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

517718969563225018819435467033320026242518502920745089319276772411230053778614657264607229894156143235168415247561396353165005597389727720613683401437665

1

VASP

PBE

null

{"alex_mp_file_key": "518462", "alex_mp_id": "alex<agm003629852>", "alex_mp_split": "test", "chemical_system": "Ce-Ge-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0056940604608592, "hhi_score": 2716.27909356941, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 63.708717346191406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "2765946754406908029072019454374918561408966596803067966218869841470214056439775908709903232577559537109644249668518176307858312407903304960157430458765066", "id": "MD_2765946754406908029072019"}

MD_2765946754406908029072019

2025-07-10T12:24:23

5123220595444294777203743361297198181195315568844196095217198912875169313488202429368850843620061443667509174020925518897713155888911693355551106852580590

PO_5123220595444294777203743

null

[ "alex_mp_test_agm003629852" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:18

9828595952046776498256481072577057269190351714802690917124369991311995474290203583410301172756798583859865497113729474611130962044052665398540340176710882

CO_9828595952046776498256481

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 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_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Br12Cs6Ga2

Br6Cs3Ga

A6B3C

[ 55, 55, 55, 55, 55, 55, 31, 31, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]

[ "Br", "Cs", "Ga" ]

[ 0.6, 0.3, 0.1 ]

3

20

[ [ 8.294697952870715, 0, 0.061457935803903664 ], [ -5.277000902147579e-16, 8.61799648, 5.277000902147579e-16 ], [ 0, 0, 11.8619504 ] ]

[ [ 3.9838641294513746, 8.085648445376279, 8.905487872137213 ], [ 4.1473489764353575, 4.30899824, 0.030728967901952096 ], [ 4.31083382341934, 0.5323480346237216, 3.017920463666691 ], [ 8.131213105886733, 4.841346274623722, 3.0052416400391646 ], [ 0, 0, 5.9309752 ], [ 0.1634848469839823, 3.7766502053762787, 8.91816669576474 ], [ 4.1473489764353575, 4.30899824, 5.961704167901952 ], [ 0, 0, 0 ], [ 2.1035610314646873, 1.4384596969245858, 11.391246413455578 ], [ 2.8080203555933108, 2.1408587275313855, 6.541335979836802 ], [ 3.4293557742858916, 4.090889848445849, 3.485397014807974 ], [ 4.865342178584823, 4.52710663155415, 8.43801132099593 ], [ 5.486677597277405, 6.4771377524686145, 5.382072355967102 ], [ 6.191136921406027, 7.179536783075415, 0.5321619223483245 ], [ 6.250910007900045, 2.8705385430754147, 5.491000181357531 ], [ 6.955369332028668, 2.1681395124686147, 0.6410897477387537 ], [ 7.576704750721249, 0.21810839155415043, 9.447101182709925 ], [ 0.7179932021494649, 8.39988808844585, 2.476307153093978 ], [ 1.3393286208420463, 6.449856967531386, 11.28231858806515 ], [ 2.0437879449706693, 5.747457936924586, 6.432408154446373 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "350184", "alex_mp_id": "alex<agm003579487>", "alex_mp_split": "test", "chemical_system": "Br-Cs-Ga", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 6153.626890547384, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.981894493103027, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "7605126256655014402481855610163621930837075840869413498373603210849259133750645019464056414273518215966649480590755433349060096982879839543769756692701147", "id": "MD_7605126256655014402481855"}

MD_7605126256655014402481855

2025-07-10T12:24:21

4300393380795187541340733687836971598518064049575712267632136444197842530227093556413548205337286625565921591610925710674673345564986446322190027868228707

PO_4300393380795187541340733

null

[ "alex_mp_test_agm003579487" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:16

9829676539877900387082791522698854607040134045839088522576125167772023742979423530151325103596348795178250294535901595158235798923495697312830149898917156

CO_9829676539877900387082791

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

BiGaSn

ABC

[ 31, 50, 83 ]

[ "Bi", "Ga", "Sn" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

[ [ 0.2589009498807039, -3.4363584977385906, 0.9445623168956586 ], [ 3.4460977099945023, 0, -0.9445623168956586 ], [ -0.2589009498807039, 3.4363584977385906, 5.814011033104341 ] ]

[ [ 2.4022551700694237, -1.1254457921338084, 2.005703921414518 ], [ 1.0068176719620274, 1.0855264745552033, 3.673227353937926 ], [ 0.03702483609108437, 0.0399192832150198, 0.13507977664314255 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6638304071174948000434737392753689477775662946920046862130753115217709307695552095722648098873743759952482327225904830389025595418362915980480328759801189

1

VASP

PBE

null

{"alex_mp_file_key": "345245", "alex_mp_id": "alex<agm001832665>", "alex_mp_split": "test", "chemical_system": "Bi-Ga-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0002792046174224, "hhi_score": 3966.378838760847, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.03456115722656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4mm", "hash": "5606315464302697459733872482668589230308100365658626351010089396710901118646607845666535866355332325850829047486055312859384276955855130269706753962220344", "id": "MD_5606315464302697459733872"}

MD_5606315464302697459733872

2025-07-10T12:24:22

8660497415970651430695018787936998334166343668117854345586835813894320117744747251833592275789131314021683081840005092449497129708466052535214180471913762

PO_8660497415970651430695018

null

[ "alex_mp_test_agm001832665" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:16

9836844761677613295255733409285906336738790198479262062217586054240522210575388805199887868843190583193233362903810737428936189106166380687284215984474083

CO_9836844761677613295255733

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]

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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

CdF6PdRb2

A6B2CD

[ 37, 37, 48, 46, 9, 9, 9, 9, 9, 9 ]

[ "Cd", "F", "Pd", "Rb" ]

[ 0.1, 0.6, 0.1, 0.2 ]

4

10

[ [ 1.4469634326193477, -5.209683159548347, 2.79706592302358 ], [ 5.406893914089605, 0, -2.79706592302358 ], [ -1.4469634326193477, 5.209683159548347, 3.82738995697642 ] ]

[ [ 1.7134643366772382, -1.3024207898870868, 3.3122279399999996 ], [ 3.6934295774123664, 1.302420789887087, 0.51516201697642 ], [ 0, 0, 0 ], [ 1.9799652407351287, 2.6048415797741735, 3.82738995697642 ], [ 4.567588074116958, -1.1041904701803342, 2.2049621761794427 ], [ 0.8393058399726476, 1.104190470180335, 1.6224277807969767 ], [ 1.0558661617495497, 1.3890971539382302, 5.132850270193008 ], [ 4.351027752340055, -1.3890971539382304, -1.305460313216588 ], [ 3.5793981831136303, 1.3890971539382302, 3.8273899569764196 ], [ 0.38053229835662794, 3.8205860056101173, 3.8273899569764196 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

13046138480582151529758963130356147594956122862653490144703338135658494625468906331571038390943341468044819653336364064660132156339629335562498673320924674

1

VASP

PBE

null

{"alex_mp_file_key": "435888", "alex_mp_id": "alex<agm004486096>", "alex_mp_split": "test", "chemical_system": "Cd-F-Pd-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 1.333286703696598e-05, "hhi_score": 4355.459964179493, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.72687911987305, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "4798593101611045986270594739034168906284882313716124989869280358103813062444104828605179610365784012381089989080999662988030671251998449457784185558645984", "id": "MD_4798593101611045986270594"}

MD_4798593101611045986270594

2025-07-10T12:24:23

95842631522360703449927269007705516708549368162429843866683851857046670212816230667545389433387423208410952301123891778300441725553240583207187563490233

PO_9584263152236070344992726

null

[ "alex_mp_test_agm004486096" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:18

9858927142080732105585653554844616044815847584522234458995472005229368419516492458024296376824155602626503242183628771080322233643259749552201000546524647

CO_9858927142080732105585653

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

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DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Cr2Os4

CrOs2

A2B

[ 24, 24, 76, 76, 76, 76 ]

[ "Cr", "Os" ]

[ 0.3333333333333333, 0.6666666666666666 ]

2

6

[ [ 2.7119292, 0, 1.6605777071471213e-16 ], [ -1.3559646004300194, 4.735275314477229, -1.2099658836312954 ], [ 0, 0, 6.35568598 ] ]

[ [ -2.7710962092447783e-11, 0.30514682359529, 5.030066093403464 ], [ 1.3559645995976914, 4.4301284908819385, 0.1156540029652406 ], [ 1.3559645863222234, 1.300826013704692, 3.022298947112216 ], [ 1.3293396174208033e-8, 2.93188326169182, 4.756997944811151 ], [ 1.3559645862765846, 1.8033920527854086, 0.3887221515575533 ], [ 1.3247757175902615e-8, 3.434449300772537, 2.1234211492564885 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "158687", "alex_mp_id": "alex<agm003203667>", "alex_mp_split": "test", "chemical_system": "Cr-Os", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002210676235315, "hhi_score": 8498.827996645208, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 331.2151184082031, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11986181579517586080262224977847555225179356644608104317827329132619977029358148511595429683693056656856426763842975910798741867297383317152170372362299823", "id": "MD_1198618157951758608026222"}

MD_1198618157951758608026222

2025-07-10T12:24:20

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PO_5429448086598779424475993

null

[ "alex_mp_test_agm003203667" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:14

9870192435079316457816706489070787815621648910984583915663544527413844043176108306454269399138409233269047859573275644190577086587459829248257920710034000

CO_9870192435079316457816706

Alex_MP-20_test

[ "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 test 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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4,260

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null

0

2025-07-10T08:28:36

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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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

PbTlY2

A2BC

[ 39, 39, 81, 82 ]

[ "Pb", "Tl", "Y" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 0.6052207825762239, -4.200579488110368, 1.6026634729906815 ], [ 4.243955729221942, 0, -1.6026634729906815 ], [ -0.6052207825762239, 4.200579488110368, 4.817801827009319 ] ]

[ [ 0, 0, 0 ], [ 3.0316616012724014, 1.050144872027592, 1.6075691770093183 ], [ 1.2122941279495414, -1.0501448720275912, 3.2102326499999996 ], [ 1.8193674733228589, 2.1002897440551846, 4.817801827009319 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "214793", "alex_mp_id": "alex<agm003184073>", "alex_mp_split": "test", "chemical_system": "Pb-Tl-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -9.252293581731308e-07, "hhi_score": 3671.157492004513, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 44.561824798583984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "8744882637754605112768299866678322147391105942267924407665392066809052955654155546667214868760458213080489119836932718775219342445417136429212031972680372", "id": "MD_8744882637754605112768299"}

MD_8744882637754605112768299

2025-07-10T12:24:22

10803230318319553972973130077608646073532666794136273961241484870001180952415063506331973242941935034858735794093582485505388924147940293517710513198287292

PO_1080323031831955397297313

null

[ "alex_mp_test_agm003184073" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:16

9889523734725587382659788220479789828135715759760531623773619548381553069837505299145544650045089565269339148582830838333471174008936436071115759398450579

CO_9889523734725587382659788

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]

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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Ag12Pt4

Ag3Pt

A3B

[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 78, 78, 78, 78 ]

[ "Ag", "Pt" ]

[ 0.75, 0.25 ]

2

16

[ [ 4.99752204, 0, 3.060099684977175e-16 ], [ -3.529353434448465e-16, 5.76387157, 3.529353434448465e-16 ], [ 0, 0, 9.60830853 ] ]

[ [ 4.587923184568004, 5.0370509386233735, 2.4020771325000005 ], [ 1.2203729930214646, 2.1682036955458135, 0.009885700397261308 ], [ 1.2203729930214646, 2.1682036955458135, 4.794268564602739 ], [ 1.2783880269785348, 5.0501394805458135, 4.814039965397261 ], [ 1.2783880269785348, 5.0501394805458135, 9.59842282960274 ], [ 2.9083598754319953, 2.1551151536233735, 7.206231397500001 ], [ 2.0891621645680045, 3.6087564163766266, 2.4020771325000005 ], [ 3.7191340130214643, 0.7137320894541863, 0.009885700397261372 ], [ 3.7191340130214643, 0.7137320894541863, 4.794268564602739 ], [ 3.7771490469785354, 3.5956678744541866, 4.814039965397261 ], [ 3.7771490469785354, 3.5956678744541866, 9.59842282960274 ], [ 0.4095988554319955, 0.7268206313766267, 7.206231397500001 ], [ 0.43144087533435815, 3.645382707713329, 7.206231397500001 ], [ 2.0673201446656413, 0.7634469227133287, 2.4020771325 ], [ 2.9302018953343576, 5.000424647286671, 7.206231397500001 ], [ 4.566081164665642, 2.118488862286671, 2.4020771325000005 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "3218", "alex_mp_id": "alex<agm003220565>", "alex_mp_split": "test", "chemical_system": "Ag-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -4.321705489708488e-05, "hhi_score": 4296.047455062633, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 111.24393463134766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "1276014004046385323317373062004507028269069140360557711716983591103688003409561615716659387433240948960161351180832537220955804000484593585253291139581655", "id": "MD_1276014004046385323317373"}

MD_1276014004046385323317373

2025-07-10T12:24:22

10435123563117176734093344313000665819682942569991892897336381624644572578632211285190376128038824104946651196320545382230878321298930623286653933500269621

PO_1043512356311717673409334

null

[ "alex_mp_test_agm003220565" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:17

9897069232082209485475387830882538287725316991804445351809422649807849626181205647205621043006203966500154107031296403447759849946595354736444499945291288

CO_9897069232082209485475387

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 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_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

CsF6Sb

A6BC

[ 55, 51, 9, 9, 9, 9, 9, 9 ]

[ "Cs", "F", "Sb" ]

[ 0.125, 0.75, 0.125 ]

3

8

[ [ 0.655011279065538, -5.382231903426724, 0.5878348169055904 ], [ -5.421942459853989, 0, 0.5878348169055904 ], [ 0, 0, -5.45371523 ] ]

[ [ -2.3834655903942257, -2.691115951713362, -2.139022798094409 ], [ 0, 0, 0 ], [ -3.8242478439729517, -0.43616530898989453, -3.8894011779771134 ], [ 0.08395753868613577, -4.300295646199884, -3.382744707943516 ], [ -0.9033179500770997, -1.533300989112011, -4.7261269419872 ], [ -4.850888719474588, -1.0819362572268392, -0.8953008882453031 ], [ -0.9426833368154984, -4.946066594436829, -0.3886444182117065 ], [ -3.863613230711351, -3.8489309143147112, 0.4480813457983808 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

5.0381

unknown

null

{"alex_mp_file_key": "58886", "alex_mp_id": "mp-9636", "alex_mp_split": "test", "chemical_system": "Cs-F-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": -6.283335860312525e-10, "hhi_score": 3749.8449056980176, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 17.890869140625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "7545137189740089870313201103798012224441542245958844904574577821320604139085937545989235478345864384231093341405776600541329006870616031937134623061080464", "id": "MD_7545137189740089870313201"}

MD_7545137189740089870313201

2025-07-10T12:24:22

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PO_6620428749463246924851272

null

[ "alex_mp_test_mp-9636" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:16

9902281200779551870070598256518816164038653856644386262613539094461405980405701232673372004283194879950137644432155686875416971742192547065273038243255332

CO_9902281200779551870070598

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

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null

0

2025-07-10T08:28:36

[ [ 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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Au2Na2P2Rh2

AuNaPRh

ABCD

[ 11, 11, 15, 15, 45, 45, 79, 79 ]

[ "Au", "Na", "P", "Rh" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

8

[ [ 3.91163177, 0, 2.395183663286798e-16 ], [ -2.395183663286798e-16, 3.91163177, 2.395183663286798e-16 ], [ 0, 0, 10.38080667 ] ]

[ [ -1.197591831643399e-16, 1.955815885, 2.7854964906985047 ], [ 1.955815885, 0, 7.595310179301495 ], [ -1.197591831643399e-16, 1.955815885, 9.070070378722049 ], [ 1.955815885, 0, 1.3107362912779512 ], [ 0, 0, 0 ], [ 1.9558158849999998, 1.955815885, 2.395183663286798e-16 ], [ 1.9558158849999998, 1.955815885, 5.190403335 ], [ 0, 0, 5.190403335 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10329910974174992350113688349018447673831777182234902628858393116629570186348692390798540470921957313439669781586472289473550614844241475299876199462948211

1

VASP

PBE

null

{"alex_mp_file_key": "305644", "alex_mp_id": "alex<agm005216327>", "alex_mp_split": "test", "chemical_system": "Au-Na-P-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001088215265339, "hhi_score": 3362.215782975426, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 67.61840057373047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/nmm", "hash": "13029354981139149326564131257174090765498666877280764795377609391155173631337927103698481736526203406124586018232651235690010336664737666808699228259558400", "id": "MD_1302935498113914932656413"}

MD_1302935498113914932656413

2025-07-10T12:24:22

2545208293778720748272947581068506271204246524786683394975795455558933599985066201455060662803606094533688043135744654795638360512809075713108221520587415

PO_2545208293778720748272947

null

[ "alex_mp_test_agm005216327" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:16

9916109293223275409549744933454728595620748094237979788090748376976486779965718596527989980820834162127247761950753290240776377695002270116802431416591000

CO_9916109293223275409549744

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]

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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Al4Nd6

Al2Nd3

A3B2

[ 60, 60, 60, 60, 60, 60, 13, 13, 13, 13 ]

[ "Al", "Nd" ]

[ 0.4, 0.6 ]

2

10

[ [ 4.6673258, 0, 2.85791280077393e-16 ], [ -4.857792246151702e-16, 7.93337679, 4.857792246151702e-16 ], [ 0, 0, 7.93337679 ] ]

[ [ 0, 0, 0 ], [ -2.428896123075851e-16, 3.966688395, 3.9666883950000003 ], [ 2.3336628999999998, 5.353129130841259, 1.3864407358412596 ], [ 2.3336629, 1.3864407358412592, 2.580247659158741 ], [ 2.3336628999999998, 6.54693605415874, 5.35312913084126 ], [ 2.3336629, 2.580247659158741, 6.546936054158741 ], [ -4.289601887684475e-16, 7.0054515157693835, 3.0387631207693833 ], [ -1.8607057646086235e-16, 3.038763120769383, 0.9279252742306169 ], [ -2.997086481543078e-16, 4.894613669230616, 7.0054515157693835 ], [ -5.681903584672274e-17, 0.9279252742306167, 4.894613669230616 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6919352461261227725658747935365392239473964827926336636447463383678349282764523993533694929344637768117096814530361089018664647649755906164474754859991251

1

VASP

PBE

null

{"alex_mp_file_key": "37265", "alex_mp_id": "alex<agm002248261>", "alex_mp_split": "test", "chemical_system": "Al-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": -9.375180881833934e-07, "hhi_score": 2867.156348007721, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.65733337402344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "12495814211437737781129743820562304259336747276219497345323954637361725082204038936062490102840399265624908289543919357364034144353772429684415898512291680", "id": "MD_1249581421143773778112974"}

MD_1249581421143773778112974

2025-07-10T12:24:22

3455713981748158639874960856572490895659761419521683098067142887876100252902168162316645550407196106287446150089594637682206297035933170719940081752422726

PO_3455713981748158639874960

null

[ "alex_mp_test_agm002248261" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:17

9928103036827499785900846319763508352001823043109389932261976291990108185309192764321747390221570106704815440416152216370064025011994712183025377858313012

CO_9928103036827499785900846

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Er2LaS4Sm

A4B2CD

[ 57, 62, 68, 68, 16, 16, 16, 16 ]

[ "Er", "La", "S", "Sm" ]

[ 0.25, 0.125, 0.5, 0.125 ]

4

8

[ [ 1.0324830322402012, -5.03987911475976, 2.3047041863035678 ], [ 5.144550777595216, 0, -2.3047041863035678 ], [ -1.0324830322402012, 5.03987911475976, 4.589469973696433 ] ]

[ [ 0, 0, 0 ], [ 2.056033872677507, 2.5199395573798795, 4.589469973696433 ], [ 1.5442584524588543, -1.2599697786899402, 3.44708708 ], [ 3.600292325136362, 1.2599697786899402, 1.1423828936964324 ], [ 4.628309261475116, 2.5199395573798795, 3.4371178805446485 ], [ 2.5722753887976078, 0, 5.741822066848217 ], [ 1.0413232997179802, 1.2762784747137648, 2.3244374629339255 ], [ 4.103227477877235, -1.2762784747137639, 2.2650325107625076 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4935143250008240328405773891140658071341670439694509367959274869686544243495544416138026142988183578663558054767021535386287876585264484098036026194663491

1

VASP

PBE

null

{"alex_mp_file_key": "449751", "alex_mp_id": "alex<agm004830484>", "alex_mp_split": "test", "chemical_system": "Er-La-S-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -8.056545315870343e-05, "hhi_score": 2741.8478309505163, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.91078186035156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "6603851406275033980852331945230663191716322855071204224559257081650860977742863175453434079408044014157708292072944503897050974548340716304898438225366255", "id": "MD_6603851406275033980852331"}

MD_6603851406275033980852331

2025-07-10T12:24:22

2548655040531915622603646893619608338554374175954119663529129478518303061185808030955724777661109482047734753460854662035886683248465898719005134674993573

PO_2548655040531915622603646

null

[ "alex_mp_test_agm004830484" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:18

993038611871561204711019462447036784916012334067222505291547923101790184216460607213246091048796617757606453174210048178988075526753588246289097771166061

CO_9930386118715612047110194

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Nb2Te4V

A4B2C

[ 41, 41, 23, 52, 52, 52, 52 ]

[ "Nb", "Te", "V" ]

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

3

7

[ [ 3.6083994123858156, 0, -0.9097380834064875 ], [ 0.7244372399211538, -6.14384863404676, 2.8734192384841415 ], [ -3.6083994123858156, 0, -6.701336996593512 ] ]

[ [ 1.4103045478036895, -4.137590222220376, -2.017220907293083 ], [ -0.6858673078825356, -2.0062584118263844, -2.720434934222775 ], [ 0, 0, 0 ], [ 0.7583119462543021, -3.425836539770573, -4.603294673337112 ], [ -0.03387470633314805, -2.7180120942761867, -0.13436116817874735 ], [ 2.008034761711203, -5.985188781028382, 0.3536255198390285 ], [ -1.2835975217900484, -0.1586598530183775, -5.091281361354886 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

384404509527591340399917163436052680640818789122726979164368028566098166916895705959693835574346109299548268135722055366775403046296695537564987239318898

1

VASP

PBE

null

{"alex_mp_file_key": "570881", "alex_mp_id": "alex<agm003450497>", "alex_mp_split": "test", "chemical_system": "Nb-Te-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0138181959472469, "hhi_score": 5767.635438496998, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 65.56737518310547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3153282918731986203986409773862604392946085683133092453686278370404708481671638177073749679501469514100228851101587137961491007247177840881842560506902716", "id": "MD_3153282918731986203986409"}

MD_3153282918731986203986409

2025-07-10T12:24:23

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PO_8942802085377069032956757

null

[ "alex_mp_test_agm003450497" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:18

9931727746866225558612066498850990677815684066681623559625873940053506979799836494532009063263506642874395754560878817197939479429161379961479719240928385

CO_9931727746866225558612066

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]

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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Cd2Ce4In2Ir2

CdCe2InIr

A2BCD

[ 58, 58, 58, 58, 48, 48, 49, 49, 77, 77 ]

[ "Cd", "Ce", "In", "Ir" ]

[ 0.2, 0.4, 0.2, 0.2 ]

4

10

[ [ 4.11337035, 0, 2.518712916417564e-16 ], [ -4.681311706020462e-16, 7.645162195793551, -2.6828490381503016 ], [ 0, 0, 8.26440429 ] ]

[ [ 3.0850277625, 2.5584741707602405, -0.07992673026078947 ], [ 3.0850277624999998, 7.567532683696109, -0.289987919015482 ], [ 1.0283425874999998, 5.08668802503331, 5.661481982110488 ], [ 1.0283425875, 0.07762951209744141, 5.871543170865181 ], [ 1.0283425874999998, 2.6814380420979207, 2.7231706754008362 ], [ 3.0850277624999998, 4.9637241536956305, 2.858384576448862 ], [ 1.0283425874999998, 5.172115067409107, 0.7365704712572488 ], [ 3.0850277625, 2.4730471283844433, 4.8449847805924495 ], [ 1.0283425875, 0.792929311976778, 0.6670975647385445 ], [ 3.0850277624999998, 6.852232883816773, 4.914457687111153 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6154113805380299904983126705483393891384074801851423345618862158870387489748513834784887101993501855025267421459897756230379722046978385814816041549663398

1

VASP

PBE

null

{"alex_mp_file_key": "607676", "alex_mp_id": "alex<agm005001543>", "alex_mp_split": "test", "chemical_system": "Cd-Ce-In-Ir", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0096654430316578, "hhi_score": 4278.631313261243, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 77.7624740600586, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "8962837855461608706527878890885598161042278431580177458737899986564913515707781124742781936478549615415522337658373485754178593491836247009928465857621249", "id": "MD_8962837855461608706527878"}

MD_8962837855461608706527878

2025-07-10T12:24:22

1137107983502315928370501232211489532783239932473676577271569725658593064383758157319030921087150700831236611586044540963592057313416047969649095293561070

PO_1137107983502315928370501

null

[ "alex_mp_test_agm005001543" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:16

9948726134296781562266304892549794240173124276502002792191048773151505123089246573267494642622099201110724330281264664615848758015785723502285564803152321

CO_9948726134296781562266304

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 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_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Dy2ErSe6Y3

A6B3C2D

[ 66, 66, 39, 39, 39, 68, 34, 34, 34, 34, 34, 34 ]

[ "Dy", "Er", "Se", "Y" ]

[ 0.16666666666666666, 0.08333333333333333, 0.5, 0.25 ]

4

12

[ [ 3.966829692927969, 0, -0.9052189920163195 ], [ 0.42740596120843233, -7.960524408347164, 1.8729685002294576 ], [ -3.966829692927969, 0, -8.23906509798368 ] ]

[ [ -0.5212793529042634, -2.661169557086967, -2.284338396885603 ], [ 0.9486853141126961, -5.299354851260198, -4.986977192884939 ], [ 2.1971178270682006, -3.980262204173582, 0.483874754106569 ], [ -0.3095500011050401, -6.6284163038529, -1.3565029371972914 ], [ 0.7369559623134719, -1.332108104494264, -5.91481265257325 ], [ 1.9834148464639845, 0, -0.45260949600815975 ], [ 1.3641840679233097, -0.6588582158134512, -3.1661881778560006 ], [ -1.1444216068006678, -3.3252124624475736, -5.0150577639857365 ], [ -0.9367781067148779, -7.301666192533713, -4.10512741191454 ], [ 0.32212051184508395, -5.997671953671432, -7.732694955067853 ], [ 0.1052854493633476, -1.9628524546757324, 0.46137936529730994 ], [ 1.5718275680091, -4.63531194589959, -2.2562578257848065 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "331206", "alex_mp_id": "alex<agm004600247>", "alex_mp_split": "test", "chemical_system": "Dy-Er-Se-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 3.0838907151609724e-06, "hhi_score": 2530.6400868863666, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 63.09177780151367, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "12267926460753875016955966835703738861990731660041041749449258085198026513477542289431859802477187177182278365370141586406596119432979264461617125725265677", "id": "MD_1226792646075387501695596"}

MD_1226792646075387501695596

2025-07-10T12:24:20

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PO_1083953689327978653053904

null

[ "alex_mp_test_agm004600247" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:15

9975039710312098359146341781685059867595198517471593562711762531684201615125764099395669456438381775543903747843995685907562085025000486660264169976945985

CO_9975039710312098359146341

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Br2NaTl

A2BC

[ 11, 81, 35, 35 ]

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

[ 0.5, 0.25, 0.25 ]

3

4

[ [ -1.9699174124123642, -3.827878695199482, -1.253852953386673 ], [ -4.305023799805004, 0, -1.253852953386673 ], [ 0, 0, -8.01743821 ] ]

[ [ 0, 0, 0 ], [ -3.137470606108684, -1.913939347599741, -5.262572058386673 ], [ -4.637533329032992, -2.8290169466320703, -8.12964107294486 ], [ -1.6374078831843764, -0.9988617485674115, -2.395503043828485 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9336615978782350404856442989435757272062498521338445925006146405354254435699980706726396876146542195608271518523131584497192950448939929344001263451937099

1

VASP

PBE

null

{"alex_mp_file_key": "373863", "alex_mp_id": "alex<agm003615633>", "alex_mp_split": "test", "chemical_system": "Br-Na-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 6308.835137994638, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.387182235717773, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "13112795599628643658351518842067847246012576938356867981543698313373428399864907107952140920490489631496210875595388475665750236517668719029259323692480823", "id": "MD_1311279559962864365835151"}

MD_1311279559962864365835151

2025-07-10T12:24:20

11975530486766731582310702649020005857315930791466497124680098438832214900931758376952579549262794163224646907723905893491324016118254698818084618923513511

PO_1197553048676673158231070

null

[ "alex_mp_test_agm003615633" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:15

9983566494147081610029824923822987760926122815665330043663617076051060043200225248556833083769727873328512662361458919716534420096013628848432932427997734

CO_9983566494147081610029824

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]

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

3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594

DS_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

AsCl2Lu2

A2B2C

[ 71, 71, 33, 17, 17 ]

[ "As", "Cl", "Lu" ]

[ 0.2, 0.4, 0.4 ]

3

5

[ [ -1.9617143350000004, -3.3977888981561932, -4.804814362398457e-16 ], [ -1.9617143349999995, 3.3977888981561932, 2.4024071811992285e-16 ], [ 0, 0, -9.95991704 ] ]

[ [ -1.9617143350000001, 1.1325962993853975, -1.5515443229874335 ], [ -1.961714335, -1.1325962993853977, -8.408372717012567 ], [ 0, 0, 0 ], [ -1.961714335, -1.1325962993853977, -3.138141976402125 ], [ -1.9617143350000001, 1.1325962993853975, -6.821775063597876 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10307808903185961518868916665936005804090844376480472625001550611763348395116542708226209524552974504139749034678174723689057446343996280124220650784683026

1

VASP

PBE

null

{"alex_mp_file_key": "496134", "alex_mp_id": "alex<agm002261910>", "alex_mp_split": "test", "chemical_system": "As-Cl-Lu", "dft_bulk_modulus": NaN, "dft_mag_density": -2.7105908739246552e-06, "hhi_score": 3007.172802411482, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.25882339477539, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "2274255431080326120514384225464844970677772292461987502140664619421818103946158085798153852255842963047557486556377885027077997492918179676222852634417470", "id": "MD_2274255431080326120514384"}

MD_2274255431080326120514384

2025-07-10T12:24:21

5253252588491037069222028962992603681389089554360115841354533660812737677844793275843297410654326322670972626088329620753147229484386989055089827786619709

PO_5253252588491037069222028

null

[ "alex_mp_test_agm002261910" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:24:16

9994703903069907197634466700006110268517923846951538075538770924715433750278273250548894837673927523272123715607711521035374000253199438916258362191647945

CO_9994703903069907197634466

Alex_MP-20_test

[ "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 test 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

647,769

0

4,260

0

null

0

2025-07-10T08:28:36

[ [ 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_5rjlk0wubpsf_0

Alex_MP-20_train_test__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_5rjlk0wubpsf_0