colabfit/Alex_MP-20_test · Datasets at Hugging Face

Cl2Pr4PtS

A4B2CD

[ 59, 59, 59, 59, 78, 16, 17, 17 ]

[ "Cl", "Pr", "Pt", "S" ]

[ 0.25, 0.5, 0.125, 0.125 ]

4

8

[ [ 4.10159444, 0, 2.5115022511732906e-16 ], [ -4.2858059388226328e-16, 6.999252260825861, -2.365593662356289 ], [ 0, 0, 7.43475906 ] ]

[ [ -1.1363433010059657e-16, 1.8557894436128557, 5.1482265133712275 ], [ -3.149462637816667e-16, 5.143462817213005, -0.07906111572751669 ], [ 2.0507972199999998, 5.367202804780675, 3.9580829666561 ], [ 2.05079722, 1.6320494560451857, 1.1110824309876115 ], [ 2.05079722, 3.4996261304129304, -1.1827968311781443 ], [ 0, 0, 0 ], [ -2.1429029694113164e-16, 3.4996261304129304, 2.534582698821856 ], [ 2.05079722, 0, 3.71737953 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "455946", "alex_mp_id": "alex<agm004814416>", "alex_mp_split": "test", "chemical_system": "Cl-Pr-Pt-S", "dft_bulk_modulus": NaN, "dft_mag_density": -5.62224782940681e-09, "hhi_score": 4248.583543696215, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 68.97825622558594, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "6127974945958292961856322877512051595568914937398390490915908485138348819337949270461507378191816100608697743240986253463184563191226313343629768285142887", "id": "MD_6127974945958292961856322"}

MD_6127974945958292961856322

2025-07-10T12:21:12

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PO_1227204303383341362049068

null

[ "alex_mp_test_agm004814416" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

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CO_1000342887626212230569694

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

[ [ 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

Ce2ClRu

A2BC

[ 58, 58, 44, 17 ]

[ "Ce", "Cl", "Ru" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ -1.7910766679338312, -3.4095858730646116, -1.0183072154511377 ], [ -3.8513934434459856, 0, -1.0183072154511377 ], [ 0, 0, -7.79243277 ] ]

[ [ -1.4919828496462688, -0.9015632420894847, -2.149525724179558 ], [ -4.150487261733548, -2.5080226309751272, -7.679521476722716 ], [ 0, 0, 0 ], [ -2.8212350556899084, -1.7047929365323058, -4.914523600451138 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "444218", "alex_mp_id": "alex<agm001934431>", "alex_mp_split": "test", "chemical_system": "Ce-Cl-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0112331203049451, "hhi_score": 4152.2206092308425, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.33409881591797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "10350428246491232213537703654414390356261718878062229995779133632475213529303866054175072788322360278351101142621259497860173133699204777748195320616650878", "id": "MD_1035042824649123221353770"}

MD_1035042824649123221353770

2025-07-10T12:21:12

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PO_3329928560453643590646436

null

[ "alex_mp_test_agm001934431" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

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CO_1000690561379177078811078

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

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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

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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

Cu2LiMg

A2BC

[ 3, 12, 29, 29 ]

[ "Cu", "Li", "Mg" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 2.744842800498433, 0, -0.8246196366403606 ], [ 0.4301242131330693, -4.224466966353569, 1.4317186946316458 ], [ -2.744842800498433, 0, -4.15595515335964 ] ]

[ [ -1.1286830087596436, -1.9132985178388533, -3.756953259704021 ], [ -0.3920023717584884, -3.3518579859226905, -1.3048257425064922 ], [ 0.36997088826225516, -4.152962962566354, 1.2314913748583112 ], [ 0.8536036248393332, -1.143047949556025, -2.139255397748505 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "827", "alex_mp_id": "alex<agm003177546>", "alex_mp_split": "test", "chemical_system": "Cu-Li-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -1.7315344561061062e-08, "hhi_score": 1464.8580883931843, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 64.7292709350586, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cm", "hash": "12769615527485251971285866150101600204979247412531874999490090677279400974610984745531081590899546584429560701802159116978099099423297652612583062054418606", "id": "MD_1276961552748525197128586"}

MD_1276961552748525197128586

2025-07-10T12:21:10

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PO_1129124577240924050602649

null

[ "alex_mp_test_agm003177546" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10034065733999049584828892829861512746318015364473880380502951169429517009832242054729033763430995019139726244400150634965601766398498897419859660185200090

CO_1003406573399904958482889

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

[ 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

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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

CaIn2Pd3

A3B2C

[ 20, 49, 49, 46, 46, 46 ]

[ "Ca", "In", "Pd" ]

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

3

6

[ [ 4.33888835, 0, 2.6568028648426206e-16 ], [ -3.078304039943033e-16, 5.0272520078217955, 2.902485300000001 ], [ 3.078304039943033e-16, -5.0272520078217955, 2.902485299999999 ] ]

[ [ 0, 0, 0 ], [ 4.33888835, -1.6757506692739323, 2.9024853 ], [ 4.33888835, 1.6757506692739317, 2.9024853000000004 ], [ 2.169444175, 0, 2.9024853000000004 ], [ 2.169444175, 2.5136260039108977, 1.4512426500000006 ], [ 2.169444175, -2.5136260039108977, 1.4512426499999997 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "72787", "alex_mp_id": "alex<agm002260383>", "alex_mp_split": "test", "chemical_system": "Ca-In-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -2.6061822586656192e-08, "hhi_score": 5218.344103474857, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 72.86813354492188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "573880789868496330627493314569318018931581843571397624435313415856825953500014254526928261525533289813356721085049238082609949731237298920654444312902336", "id": "MD_5738807898684963306274933"}

MD_5738807898684963306274933

2025-07-10T12:21:11

9705019509917933842223681101531552085163666813219566922817729917927886406870425572477391350616039254737070891022239373330938493815853030586100146756734467

PO_9705019509917933842223681

null

[ "alex_mp_test_agm002260383" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10036275644472640579021968004087567014309484650460749933319687034638902159106336444063909355082474708237200710869331079281683237088053638480690733205687035

CO_1003627564447264057902196

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

ErHo4Rh5

A5B4C

[ 67, 67, 67, 67, 68, 45, 45, 45, 45, 45 ]

[ "Er", "Ho", "Rh" ]

[ 0.1, 0.4, 0.5 ]

3

10

[ [ 3.41499706, 0, 2.0910826093133109e-16 ], [ -2.0910826093133109e-16, 3.41499706, 2.0910826093133109e-16 ], [ 0, 0, 17.06974016 ] ]

[ [ 0, 0, 3.4065332782692987 ], [ 0, 0, 6.825164905574399 ], [ 0, 0, 10.2445752544256 ], [ 0, 0, 13.6632068817307 ], [ 0, 0, 0 ], [ 1.70749853, 1.70749853, 1.69149602910992 ], [ 1.70749853, 1.70749853, 5.114312473912647 ], [ 1.70749853, 1.70749853, 8.53487008 ], [ 1.70749853, 1.70749853, 11.955427686087354 ], [ 1.70749853, 1.70749853, 15.378244130890078 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "189816", "alex_mp_id": "alex<agm003649907>", "alex_mp_split": "test", "chemical_system": "Er-Ho-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 1.296021264448703e-07, "hhi_score": 4979.366476726658, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 122.78685760498048, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1836828759410193997174287022704156799352487450078180044892642490569200742297940103798968578619955640212044420306273988048637476511679985011215340823004381", "id": "MD_1836828759410193997174287"}

MD_1836828759410193997174287

2025-07-10T12:21:13

5988727594304887987045536729212452729501984136876126231746869411934401630229018476846619923580041221909898482639235323877870953624726053808262958785264552

PO_5988727594304887987045536

null

[ "alex_mp_test_agm003649907" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10042013926790165049201015693844725000684337010108810626978665751171716304154957167520963709087796794746347657800216458019946342971772322992105197349411951

CO_1004201392679016504920101

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

Cs4Pb2Tl4

Cs2PbTl2

A2B2C

[ 55, 55, 55, 55, 81, 81, 81, 81, 82, 82 ]

[ "Cs", "Pb", "Tl" ]

[ 0.4, 0.2, 0.4 ]

3

10

[ [ -2.937823323376142, -7.1047334536356574, -2.180163823384077 ], [ -7.688175552534066, 0, -2.180163823384077 ], [ 0, 0, -8.67889981 ] ]

[ [ -3.6991236485860166, -1.8812620159515134, -7.078583370448721 ], [ -7.473984884415749, -4.405201950279299, -10.300093991319436 ], [ -6.926875227324191, -5.223471437684145, -5.9606440863194345 ], [ -3.1520139914944614, -2.6995315033563583, -2.7391334654487216 ], [ -4.298714221493802, -6.683080382729932, -3.014677319072298 ], [ -2.807451125769666, -5.685995127207919, -5.685100232695857 ], [ -6.327284654416406, -0.42165307090572535, -10.024550137695858 ], [ -7.818547750140542, -1.418738326427737, -7.354127224072299 ], [ -3.894357811003553, -5.67411899686149, -8.68933868088408 ], [ -6.731641064906655, -1.430614456774166, -4.349888775884079 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

13011158301082502110558077194035167295504677032935749020684902186885701848357139805937257470742754125410586910697397935595133939579888793516429083086233329

1

VASP

PBE

null

{"alex_mp_file_key": "197606", "alex_mp_id": "alex<agm003392340>", "alex_mp_split": "test", "chemical_system": "Cs-Pb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 2.086222069869767e-07, "hhi_score": 5244.86993926415, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 13.511102676391602, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "10747161313535263818040044920794577619932545208966565762647922875294150332276517856328433090657599130038136420707180743096123223568748210939255910653510492", "id": "MD_1074716131353526381804004"}

MD_1074716131353526381804004

2025-07-10T12:21:09

8375984696825043539480203589917942182245139071327287474433519978988900755622709331212132099849839184241264126127380691337730508299140828401652883582703605

PO_8375984696825043539480203

null

[ "alex_mp_test_agm003392340" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10046125188795265831879313279068129262540524747386474476006076129193937513980346439018432528827799517421063048488457964334000014300230962849730104999853485

CO_1004612518879526583187931

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

Al2Ni4Zr2

AlNi2Zr

A2BC

[ 40, 40, 13, 13, 28, 28, 28, 28 ]

[ "Al", "Ni", "Zr" ]

[ 0.25, 0.5, 0.25 ]

3

8

[ [ -2.0465504200000004, -3.544729307691425, -5.012602842293343e-16 ], [ -2.0465504199999995, 3.544729307691425, 2.5063014211466715e-16 ], [ 0, 0, -8.09226452 ] ]

[ [ -2.04655042, -1.1815764358971421, -2.0230661300000006 ], [ -2.04655042, 1.1815764358971417, -6.06919839 ], [ 0, 0, 0 ], [ 0, 0, -4.04613226 ], [ -2.04655042, -1.1815764358971421, -7.411949945792376 ], [ -2.04655042, 1.1815764358971417, -0.6803145742076249 ], [ -2.04655042, 1.1815764358971417, -3.365817685792375 ], [ -2.04655042, -1.1815764358971421, -4.726446834207626 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "113610", "alex_mp_id": "alex<agm002327035>", "alex_mp_split": "test", "chemical_system": "Al-Ni-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002128938853591, "hhi_score": 1868.669164779028, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 145.96755981445312, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "6032720505571383957988622942162249266884241659255101140321933017617630605915301343017668668773502334164170706873079582203062385310588008144695159802002735", "id": "MD_6032720505571383957988622"}

MD_6032720505571383957988622

2025-07-10T12:21:12

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PO_3837270162660712258148739

null

[ "alex_mp_test_agm002327035" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10058988083457847437988453655156170449900307230855670777134515289671504795287828962951998028284315695734222069236269111753009826918202870134016709993893784

CO_1005898808345784743798845

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

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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

Au2Sn4Sr2

AuSn2Sr

A2BC

[ 38, 38, 50, 50, 50, 50, 79, 79 ]

[ "Au", "Sn", "Sr" ]

[ 0.25, 0.5, 0.25 ]

3

8

[ [ 4.553676036059165, 0, -0.9913278298242076 ], [ -2.9231925065539695e-16, 4.77393565, 2.9231925065539695e-16 ], [ 0, 0, 10.4624919 ] ]

[ [ 0.48842628981897784, 3.5804517375000002, 7.355473897055575 ], [ 4.065249746240187, 1.1934839125, 2.115690173120217 ], [ 3.421231950908047, 3.5804517375000002, 9.66738159142563 ], [ 1.1324440851511175, 1.1934839125, -0.19621752124983718 ], [ 2.1233359667655667, 3.5804517375000002, 3.959076757777999 ], [ 2.430340069293598, 1.1934839125, 5.512087312397794 ], [ 1.509809813854681, 3.5804517375000002, 1.3330529071320298 ], [ 3.0438662222044837, 1.1934839125, 8.138111163043762 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "20796", "alex_mp_id": "alex<agm002244062>", "alex_mp_split": "test", "chemical_system": "Au-Sn-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -5.768461653948789e-07, "hhi_score": 1608.597705213936, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.98667907714844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "12809803357914472170596039764325442755704803996656818568668706777185310439120309992224439331428496339008052107891963691964530825040524760955099393268209192", "id": "MD_1280980335791447217059603"}

MD_1280980335791447217059603

2025-07-10T12:21:13

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PO_8315162026970411998457792

null

[ "alex_mp_test_agm002244062" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10094977990423702229027674381360254482284469616339636826650072974576566536438788057708706527911104411017776487773777522084595612249051266401240034023191442

CO_1009497799042370222902767

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

Ba2CuGa7

A7B2C

[ 56, 56, 31, 31, 31, 31, 31, 31, 31, 29 ]

[ "Ba", "Cu", "Ga" ]

[ 0.2, 0.1, 0.7 ]

3

10

[ [ 4.54789648, 0, 2.7847834335427576e-16 ], [ -2.7847834335427576e-16, 4.54789648, 2.7847834335427576e-16 ], [ 0, 0, 10.9695242 ] ]

[ [ 2.27394824, 0, 8.246643892560824 ], [ -1.3923917167713788e-16, 2.27394824, 2.7228803074391763 ], [ -1.3923917167713788e-16, 2.27394824, 9.643361268240918 ], [ 2.27394824, 0, 4.022314018970603 ], [ 2.27394824, 0, 1.3261629317590822 ], [ -1.3923917167713788e-16, 2.27394824, 6.947210181029399 ], [ 0, 0, 5.4847621 ], [ 0, 0, 0 ], [ 2.27394824, 2.27394824, 5.4847621 ], [ 2.27394824, 2.27394824, 2.7847834335427576e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "2017", "alex_mp_id": "alex<agm003510657>", "alex_mp_split": "test", "chemical_system": "Ba-Cu-Ga", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001510661857349, "hhi_score": 2002.199184035069, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.8111457824707, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "12753935582890467234441357846655377946540482889570025632612096758794165296606191137895800710688485825832170324308236276888091131708090255205898328030547525", "id": "MD_1275393558289046723444135"}

MD_1275393558289046723444135

2025-07-10T12:21:13

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PO_2483417186281767192081289

null

[ "alex_mp_test_agm003510657" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10111752624795102986081353271691530214515510136376377146348157428125441422629273111605154030583897851151406173097786193802891702261897571597176851862580833

CO_1011175262479510298608135

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

Au2CdRh

A2BC

[ 48, 45, 79, 79 ]

[ "Au", "Cd", "Rh" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 0.8622467274701163, -3.724162803763854, 1.8155138587206066 ], [ 3.8226768118651067, 0, -1.8155138587206066 ], [ -0.8622467274701163, 3.724162803763854, 3.116684401279393 ] ]

[ [ 1.4802150421974951, 1.862081401881927, 3.116684401279393 ], [ 1.1712308848338056, -0.9310407009409636, 2.46609913 ], [ 0, 0, 0 ], [ 2.6514459270313004, 0.9310407009409636, 0.6505852712793934 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "68991", "alex_mp_id": "alex<agm003170330>", "alex_mp_split": "test", "chemical_system": "Au-Cd-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -2.3085870120624542e-05, "hhi_score": 2237.689368967668, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 132.62106323242188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "1898740162828802070090733637767237937941994934924965856154262983554936825051760438338656791252995471160451191234610778619346560756227079776284342887843146", "id": "MD_1898740162828802070090733"}

MD_1898740162828802070090733

2025-07-10T12:21:11

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PO_7425063735780526999352837

null

[ "alex_mp_test_agm003170330" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:06

10112877773288741121598679545273340436449970626244671531582079144421621405460365783524869822367407151895085648831213747603984923840959810397558925111679764

CO_1011287777328874112159867

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

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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

DyLiPb2Pd4

A4B2CD

[ 3, 66, 46, 46, 46, 46, 82, 82 ]

[ "Dy", "Li", "Pb", "Pd" ]

[ 0.125, 0.125, 0.25, 0.5 ]

4

8

[ [ -2.0699803658340485, -4.046718009634844, -1.3575453981201846 ], [ -4.545409262590273, 0, -1.3575453981201846 ], [ 0, 0, -8.28836919 ] ]

[ [ -3.307694814212161, -2.023359004817422, -5.501729993120184 ], [ 0, 0, 0 ], [ -2.510471100857621, -1.5356871155188623, -8.17103884215015 ], [ -5.79152124257117, -3.5427472351432385, -5.473612907713362 ], [ -0.823868385853153, -0.5039707744916058, -5.529847078527007 ], [ -4.104918527566701, -2.5110308941159816, -2.8324211440902203 ], [ -4.991348322366381, -3.0532712784888036, -8.152796455721237 ], [ -1.6240413060579404, -0.9934467311460408, -2.8506635305191335 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "524523", "alex_mp_id": "alex<agm004805323>", "alex_mp_split": "test", "chemical_system": "Dy-Li-Pb-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0004447363282218, "hhi_score": 4640.083960611022, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 94.06646728515624, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5429533694368786911025026909892293201492721508888513028569098773597838639374152616330747956628372194185463255140658943850774641090638940218711044402455685", "id": "MD_5429533694368786911025026"}

MD_5429533694368786911025026

2025-07-10T12:21:09

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PO_3127922854195299142185631

null

[ "alex_mp_test_agm004805323" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10127860155056621005751846616681859219648572966759375710876734515998397551881505189545340188841679716272395316495148465644707390926429642051763748803404575

CO_1012786015505662100575184

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

Li2Rh4Zr4

LiRh2Zr2

A2B2C

[ 3, 3, 40, 40, 40, 40, 45, 45, 45, 45 ]

[ "Li", "Rh", "Zr" ]

[ 0.2, 0.4, 0.4 ]

3

10

[ [ 3.1983475, 0, 1.9584230142179697e-16 ], [ -4.689055150307177e-16, 7.6578082, 4.689055150307177e-16 ], [ 0, 0, 7.6578082 ] ]

[ [ 0, 0, 0 ], [ -2.3445275751535887e-16, 3.8289041, 3.8289041000000004 ], [ 1.5991737499999998, 5.034181541902072, 1.2052774419020724 ], [ 1.5991737499999996, 6.452530758097928, 5.034181541902073 ], [ 1.5991737499999998, 2.623626658097928, 6.452530758097928 ], [ 1.59917375, 1.205277441902072, 2.623626658097928 ], [ -4.0337490020060066e-16, 6.5876120442473045, 2.758707944247304 ], [ -2.9998337234547593e-16, 4.899100255752695, 6.5876120442473045 ], [ -6.553061483011708e-17, 1.070196155752696, 4.899100255752695 ], [ -1.689221426852418e-16, 2.7587079442473037, 1.0701961557526962 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11993735659160314346245179583054855530965083029531134224431197716164099389752460348713849303615814788423554971197448807242397085331626516830657703975004284

1

VASP

PBE

null

{"alex_mp_file_key": "180413", "alex_mp_id": "alex<agm002991933>", "alex_mp_split": "test", "chemical_system": "Li-Rh-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001729015713049, "hhi_score": 5440.296052631578, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 127.96520233154295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "1888319548995519312266071010801694755540933688444060898116927711582736944926197818441685106716917577010442523494222373397547506191175636159684386691001884", "id": "MD_1888319548995519312266071"}

MD_1888319548995519312266071

2025-07-10T12:21:12

1367623293543487123561800545353132110021749828477255893356377134364427800356692275286804266982717170744582613401505652071542695659778133468840654955188852

PO_1367623293543487123561800

null

[ "alex_mp_test_agm002991933" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10135133309618026799390874785744325078113242743636733567217552228909415493405767355517608384786595147788577560435277796820708808205408431834188703655168916

CO_1013513330961802679939087

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

Ce2Li2S8Tb2

CeLiS4Tb

A4BCD

[ 3, 3, 65, 65, 58, 58, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Ce", "Li", "S", "Tb" ]

[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]

4

14

[ [ 6.879162360652613, 0, 3.906942667114114 ], [ 2.366290872421992, 6.617071684883342, 3.843270826707133 ], [ 0, 0, 8.00972539 ] ]

[ [ 4.6346245057394135, 0.7694192658384136, 7.859020194830343 ], [ 4.610828727335192, 5.847652419044929, 7.900918688990903 ], [ 4.622726616537302, 3.308535842441671, 3.8751067469106237 ], [ 1.183145436210996, 3.308535842441671, 1.9216354133535665 ], [ 1.183145436210996, 3.308535842441671, 5.926498108353567 ], [ 0, 0, 0 ], [ 5.82772213091275, 1.6948629943004263, 5.758269484138122 ], [ 2.306452404351732, 1.8146402631364211, 3.9486316914650623 ], [ 6.9390008287228735, 4.802431421746921, 11.811307192356185 ], [ 3.4177311021618557, 4.922208690582916, 10.001669399683125 ], [ 2.1732178228854653, 1.6895961360928435, 7.922496741201306 ], [ 5.840901914722343, 1.6895961360928435, 10.005516550394146 ], [ 3.404551318352263, 4.927475548790499, 5.7544223334271 ], [ 7.07223541018914, 4.927475548790499, 7.837442142619941 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10333112864641122714314634761356158666902599610683960810874462101004613277791646074531926533691601317170591838601014963448998797417386020396793415716745520

1

VASP

PBE

null

{"alex_mp_file_key": "494102", "alex_mp_id": "alex<agm005063158>", "alex_mp_split": "test", "chemical_system": "Ce-Li-S-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -4.772327315385013e-07, "hhi_score": 2497.3160379221417, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.836181640625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imma", "hash": "5653444185756378620164064511278089757659635559682692370612332890099626538554123900654678267159298601966162114190761189197057358232290468449694685539702506", "id": "MD_5653444185756378620164064"}

MD_5653444185756378620164064

2025-07-10T12:21:11

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PO_3132316492369800203726259

null

[ "alex_mp_test_agm005063158" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10153166401140743457294060909141382819690246892070572824015684730739001417869380567492672979076521950390949922030640844820428768462305368320363254908706908

CO_1015316640114074345729406

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

CdI3Ir2La6

A6B3C2D

[ 57, 57, 57, 57, 57, 57, 48, 77, 77, 53, 53, 53 ]

[ "Cd", "I", "Ir", "La" ]

[ 0.08333333333333333, 0.25, 0.16666666666666666, 0.5 ]

4

12

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[ [ -2.9820311743666723, -0.41111818279485696, -1.1194208474435023 ], [ -1.0605805471237895, -1.9210723746212814, -6.310959596116483 ], [ -0.5228215035365753, -5.937363009790586, -5.2945873032596795 ], [ 1.2409677780879702, -2.742540256562631, -1.1194208474435026 ], [ -2.4442721307794595, -4.427408817964161, -0.103048554586699 ], [ -4.745820455991219, -3.6059409360228107, -5.2945873032596795 ], [ 0, 0, 0 ], [ 0.16891515842839308, -4.2349697199961716, -7.529600760351591 ], [ -3.673767836331643, -2.1135114725892703, -7.529600760351591 ], [ 2.1519762909393263, -5.329772856350151, -3.207004075351591 ], [ -5.656828968842576, -1.0187083362352916, -3.2070040753515907 ], [ -1.7524263389516241, -3.174240596292721, -3.207004075351591 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "489054", "alex_mp_id": "alex<agm004635000>", "alex_mp_split": "test", "chemical_system": "Cd-I-Ir-La", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000161723225603, "hhi_score": 4708.118702630638, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.094942092895508, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9417742275753173723975607876219362793288496908758813520174242490482865179313675959677938904743703664659130996140002315409003876626727053150053495042095202", "id": "MD_9417742275753173723975607"}

MD_9417742275753173723975607

2025-07-10T12:21:11

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PO_9636033608415418210235411

null

[ "alex_mp_test_agm004635000" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:06

10153845004455717772561122105916033582735288658389386689726977054678538870819974358469903036323115680788093167871049174574685728387521378677352940131806384

CO_1015384500445571777256112

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

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

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

Ag2Ho2Pb2

AgHoPb

ABC

[ 67, 67, 47, 47, 82, 82 ]

[ "Ag", "Ho", "Pb" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

6

[ [ -2.4092238400000006, -4.1728980976861925, -5.900896528170991e-16 ], [ -2.4092238399999997, 4.1728980976861925, 2.9504482640854953e-16 ], [ 0, 0, -7.499781 ] ]

[ [ 0, 0, -7.400138909633999 ], [ 0, 0, -3.6502484096339987 ], [ -2.40922384, 1.3909660325620643, -5.009186227490999 ], [ -2.4092238400000006, -1.3909660325620643, -1.2592957274909997 ], [ -2.4092238400000006, -1.3909660325620643, -5.740894860975 ], [ -2.40922384, 1.3909660325620643, -1.9910043609749992 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "159493", "alex_mp_id": "mp-31449", "alex_mp_split": "test", "chemical_system": "Ag-Ho-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -1.6819978070732213e-05, "hhi_score": 2156.7972167914186, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.28163528442383, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3mc", "hash": "2180174186774343597969472388645995524175478176004057148988651124622905437645886918693192111196781463425634342540569887090030942654728836113592615492061824", "id": "MD_2180174186774343597969472"}

MD_2180174186774343597969472

2025-07-10T12:21:10

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PO_7468136689281603230331556

null

[ "alex_mp_test_mp-31449" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

1015781909831370488239342588027300482030102459148168763663051662282251528671719599544879224342169134963460571608326289862852320641609366319128883831221941

CO_1015781909831370488239342

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

Ga2K3Sb4

A4B3C2

[ 19, 19, 19, 31, 31, 51, 51, 51, 51 ]

[ "Ga", "K", "Sb" ]

[ 0.2222222222222222, 0.3333333333333333, 0.4444444444444444 ]

3

9

[ [ 4.61158473, 0, 2.8237812392956556e-16 ], [ -2.3057923625587287, 6.909315668771834, -2.1340279054231552 ], [ 0, 0, 9.61935789 ] ]

[ [ 2.3057923654899124, 1.38655649370185, 6.13407711777398 ], [ 0, 0, 0 ], [ 1.9513587386737126e-9, 5.522759175069983, 1.3512528668028643 ], [ 2.3057923891224834, 3.012930152280019, 2.5235187248415 ], [ -2.1681212259773556e-8, 3.896385516491815, 4.961811259735344 ], [ 2.3057923890758474, 2.8809410805005307, -0.33689487488353614 ], [ -2.1634576680136426e-8, 4.028374588271303, 7.8222248594603805 ], [ 2.3057923437981613, 5.253115599942084, 4.2479284727065005 ], [ 2.3643109463790766e-8, 1.6562000688297498, 3.237401511870345 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6883256447817707019280736712935757865659092871134540425153883909432803305353334715454431569916661589299305883338334711239810274553897855095727687988624701

1

VASP

PBE

null

{"alex_mp_file_key": "341283", "alex_mp_id": "alex<agm003339505>", "alex_mp_split": "test", "chemical_system": "Ga-K-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 1.3148425070482829e-07, "hhi_score": 3718.039384985552, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.91413116455078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3935858304701538206118893602814403947795585314425434659393054141623975782142631394275802713366281214138543110841167073914660502271659062918116722883913302", "id": "MD_3935858304701538206118893"}

MD_3935858304701538206118893

2025-07-10T12:21:10

6013667066077258439540738682836818661465729286321174070588742957866288981786468083427031748971450633335293078628826231246669660012972240474926409133992634

PO_6013667066077258439540738

null

[ "alex_mp_test_agm003339505" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10162925725050624792412003545513276445399461850714931543551876431099444021584748222106047965448061944447159931972598873685096654028553183892837485957891280

CO_1016292572505062479241200

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

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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

Ce3HoS8Tb3

A8B3C3D

[ 65, 65, 65, 58, 58, 58, 67, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Ce", "Ho", "S", "Tb" ]

[ 0.2, 0.06666666666666667, 0.5333333333333333, 0.2 ]

4

15

[ [ -2.312021137033249, -6.463796801021315, -3.922087790983105 ], [ -6.8648460159701985, 0, -3.922087790983105 ], [ 0, 0, -7.96882768 ] ]

[ [ -4.588433576501724, -3.2318984005106577, -3.9220877909831056 ], [ -1.1560105685166244, -3.2318984005106577, -1.9610438954915528 ], [ -3.4324230079850993, 0, -9.929871575491553 ], [ 0, 0, -3.98441384 ], [ -3.4324230079850993, 0, -5.945457735491553 ], [ -1.1560105685166244, -3.2318984005106577, -5.945457735491553 ], [ 0, 0, 0 ], [ -6.854596957171869, -4.828087967859168, -11.908854358816367 ], [ -2.32227019583158, -1.6357088331621472, -3.904148903149845 ], [ -2.2573746949977145, -1.5899991891521725, -7.986502885600972 ], [ -6.919492458005734, -4.873797611869143, -7.82650037636524 ], [ -5.70327669083825, -1.5899991891521725, -9.955247722028364 ], [ -3.4735904621651965, -4.873797611869143, -5.857755539937849 ], [ -3.417924870776481, -4.834589125405699, -9.955247722028364 ], [ -5.758942282226967, -1.6292076756156155, -5.857755539937848 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "278553", "alex_mp_id": "alex<agm004697320>", "alex_mp_split": "test", "chemical_system": "Ce-Ho-S-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0081822946982448, "hhi_score": 2691.458766182449, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.20172882080078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "990964898485752213229162887790876756925461361783112093653868111912205287727056218366987513206205039365864193980627437720529346850772825557027374865923487", "id": "MD_9909648984857522132291628"}

MD_9909648984857522132291628

2025-07-10T12:21:12

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PO_1023335184767371223492286

null

[ "alex_mp_test_agm004697320" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10164662763152229087112270085689208349782378861686651231339427728197914519283645560941162828080755622206935643823856450967802994681085309361919045638328072

CO_1016466276315222908711227

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

InLa2Tb

A2BC

[ 57, 57, 65, 49 ]

[ "In", "La", "Tb" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ -4.526161805153529, 0, 1.9667903406315783 ], [ -0.8616644637411752, 4.458687054409556, -1.9829428201233787 ], [ 0.8616644637411752, -4.458687054409556, -4.208465699876622 ] ]

[ [ -4.094396885419605, -2.22820870217569, -3.231000380797788 ], [ -3.6129603461698983, 1.1111154256340514, -2.1230736059209248 ], [ -0.912710892724536, -1.1105185411980774, -2.1004155745944986 ], [ -2.2645114124039316, -0.0017405376654293788, 0.9801031473618484 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "249187", "alex_mp_id": "alex<agm003625437>", "alex_mp_split": "test", "chemical_system": "In-La-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 5.233410597198247e-06, "hhi_score": 2871.0111184159223, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.17380142211914, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "4186449687963754372959499707783744652853272321579593788893545373273832773906360443944817146100411743933467271634211329914993911048833303691940770408448943", "id": "MD_4186449687963754372959499"}

MD_4186449687963754372959499

2025-07-10T12:21:11

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PO_6290894370962409833187028

null

[ "alex_mp_test_agm003625437" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10174721560501068883342467042787856867918480855919381826401294908993294233793317055608276831398202952969417997256293198323780948980079746547297929031362769

CO_1017472156050106888334246

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

H8BaCaCd2

BaCaCd2H8

A8B2CD

[ 56, 20, 48, 48, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ba", "Ca", "Cd", "H" ]

[ 0.08333333333333333, 0.08333333333333333, 0.16666666666666666, 0.6666666666666666 ]

4

12

[ [ -2.6358742250000002, -4.565468080061239, -6.45602986520252e-16 ], [ -2.6358742249999993, 4.565468080061239, 3.22801493260126e-16 ], [ 0, 0, -8.14092913 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -4.070464565 ], [ -2.6358742249999993, 1.5218226933537453, -2.0044339264618407 ], [ -2.635874225, -1.5218226933537462, -6.136495203538161 ], [ -2.635874225, -1.5218226933537462, -7.970808622426138 ], [ -3.309084620557613, 3.1518188264851164, -2.4629058995924287 ], [ -0.8876509678590245, 1.289841931432723, -2.4629058995924287 ], [ -2.6358742249999993, 1.5218226933537453, -0.170120507573862 ], [ -4.384097482140975, -1.289841931432724, -5.678023230407572 ], [ -1.962663829442387, -3.1518188264851164, -5.678023230407572 ], [ -1.5608613634166373, -0.12380732214339753, -5.678023230407572 ], [ -3.7108870865833614, 0.12380732214339768, -2.4629058995924287 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

422402906637230007860200370726469443332458432479103046874440650724870142827057910425511251357415367912302469271308103180722678921535855616247910465866351

1

VASP

PBE

null

{"alex_mp_file_key": "256096", "alex_mp_id": "alex<agm004882312>", "alex_mp_split": "test", "chemical_system": "Ba-Ca-Cd-H", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 1661.344713308654, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.18125343322754, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3", "hash": "8638200048190487182965598923068099864174311684068173472626201615573286963365815924906583483739036453756705628525970872709501659371514696039331781626356598", "id": "MD_8638200048190487182965598"}

MD_8638200048190487182965598

2025-07-10T12:21:11

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PO_4788145823389457194904024

null

[ "alex_mp_test_agm004882312" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10182724980067272530312884948269285177420696382462457966299729929565425744181695747619933375152459247948216233763030920516685005003152535115276837166922767

CO_1018272498006727253031288

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

Mg2Nd2Ni4

MgNdNi2

A2BC

[ 60, 60, 12, 12, 28, 28, 28, 28 ]

[ "Mg", "Nd", "Ni" ]

[ 0.25, 0.25, 0.5 ]

3

8

[ [ -2.1826714300000005, -3.7804978129890165, -5.346003160679753e-16 ], [ -2.1826714299999996, 3.7804978129890165, 2.6730015803398763e-16 ], [ 0, 0, -8.91818438 ] ]

[ [ -2.18267143, -1.2601659376630052, -2.2295460950000003 ], [ -2.1826714300000005, 1.2601659376630052, -6.688638285 ], [ 0, 0, -4.45909219 ], [ 0, 0, 0 ], [ -2.1826714300000005, 1.2601659376630052, -3.8158933800542956 ], [ -2.18267143, -1.2601659376630052, -8.274985570054296 ], [ -2.18267143, -1.2601659376630052, -5.102290999945705 ], [ -2.1826714300000005, 1.2601659376630052, -0.6431988099457034 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "51341", "alex_mp_id": "alex<agm002220840>", "alex_mp_split": "test", "chemical_system": "Mg-Nd-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": -1.4212692573984269e-05, "hhi_score": 2222.1328853042205, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.04484558105469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "12151868107621134336156130859343089651130852384695052108464181235617017653956162627730390227079385781557323099494836971026415411791198707491558001961085869", "id": "MD_1215186810762113433615613"}

MD_1215186810762113433615613

2025-07-10T12:21:11

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PO_8171734995110561293889871

null

[ "alex_mp_test_agm002220840" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

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CO_1019934541711722407656163

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

Ir2Sm2Y3

A3B2C2

[ 62, 62, 39, 39, 39, 77, 77 ]

[ "Ir", "Sm", "Y" ]

[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]

3

7

[ [ 3.730949865645365, 0, 0.852158401131103 ], [ 1.5169437756989115, 5.945203492049119, 1.9520305722045173 ], [ 0, 0, 8.59356712 ] ]

[ [ 1.3415162791816129, 2.7964630832615502, 2.720093484529261 ], [ 3.9063773621626634, 3.1487404087875683, 8.677662608806358 ], [ 1.8654749328226825, 0, 0.4260792005655515 ], [ 2.6477700260478905, 4.807272994636023, 5.594574454379023 ], [ 2.600123615296386, 1.1379304974130966, 5.803181638956596 ], [ 2.0025345107318504, 5.278885001091952, 8.419567353227883 ], [ 3.2453591306124263, 0.6663184909571669, 2.9781887401077367 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6656972264352127338634519177529220713318548990871526313539207710980641117025196306232910878800539751329553662261947062651410022596062701299279346983690869

1

VASP

PBE

null

{"alex_mp_file_key": "190018", "alex_mp_id": "alex<agm003309925>", "alex_mp_split": "test", "chemical_system": "Ir-Sm-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0011711769563662, "hhi_score": 5383.128668989004, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 60.94184112548828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3141192579446826575126971883361391901869927511824452158026192083900717521131579517835773071840658089844628891591840972927781546781839411256686737883857539", "id": "MD_3141192579446826575126971"}

MD_3141192579446826575126971

2025-07-10T12:21:13

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PO_2393865866352075337068157

null

[ "alex_mp_test_agm003309925" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10202983636699494191417480376542146763348562119901423610061878115854168003193379430859130719106711539321646034611504071923354765231320794259522370325761269

CO_1020298363669949419141748

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

C2Br3Ho6S

Br3C2Ho6S

A6B3C2D

[ 67, 67, 67, 67, 67, 67, 6, 6, 16, 35, 35, 35 ]

[ "Br", "C", "Ho", "S" ]

[ 0.25, 0.16666666666666666, 0.5, 0.08333333333333333 ]

4

12

[ [ 6.235527206275067, 0, 1.9250788969171302 ], [ 3.1177636056106968, 5.655483261822203, 0.9625394485444523 ], [ 0, 0, 7.37968825 ] ]

[ [ 7.870482098399765, 3.643628736026397, 3.7601435000488888 ], [ 4.393058678141947, 0, 7.406936418108518 ], [ 1.4828087134859986, 2.0118545257958065, 6.507163095412693 ], [ 4.752718556903923, 2.0118545257958065, 2.7976040708163317 ], [ 1.8424685281331197, 0, 1.8978307288086123 ], [ 4.600572254981841, 3.643628736026397, 7.469702524645251 ], [ 3.1176424996309335, 1.8849414094525676, 0.9625020602465478 ], [ 6.235527207923842, 3.7703221745481352, 1.9250788969743882 ], [ 0, 0, 0 ], [ 3.11776360479289, 3.785371038475627, 4.652383573516052 ], [ 6.235527207092873, 1.8701122233465761, 5.614923021945531 ], [ 3.1177636031375333, 0, 4.6523835734585655 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "550753", "alex_mp_id": "alex<agm004626977>", "alex_mp_split": "test", "chemical_system": "Br-C-Ho-S", "dft_bulk_modulus": NaN, "dft_mag_density": -7.514483120976295e-05, "hhi_score": 3707.690539403933, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 58.69096374511719, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4104654754342710031838506373155340106099853662880766191416535175847038592755679204137990534567507711993520263197437953963820321139704447611590650180418771", "id": "MD_4104654754342710031838506"}

MD_4104654754342710031838506

2025-07-10T12:21:11

10964043585288245167493052248680973214296342825942160245951126402537639536339480650540770397766419497330109882479477682129726342219868913375642670722207719

PO_1096404358528824516749305

null

[ "alex_mp_test_agm004626977" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10216722114194375513339160609296544038853999933822359910591275745250485304928913799016988103046915273884710774842706054605972304248518704822982379030285064

CO_1021672211419437551333916

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

AlHoLaMg

ABCD

[ 57, 67, 12, 13 ]

[ "Al", "Ho", "La", "Mg" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 1.5366796622645595, 4.3463864387948945, 2.6616072500000003 ], [ 1.5366796622645595, 4.3463864387948945, -2.6616072499999994 ], [ -3.0733593245291186, 4.3463864387948945, 0 ] ]

[ [ 3.3306690738754696e-16, 3.2597898290961713, -7.345316022089315e-17 ], [ 5.551115123125783e-16, 9.779369487288513, 6.661338147750939e-16 ], [ 0, 0, 0 ], [ 5.632560334288959e-16, 6.519579658192341, 4.440892098500626e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3497800807441719985912829998663269861656722706954563254440778305541392339576954891463256501217199993838716611411890046608345084692409480674196614288777786

1

VASP

PBE

null

{"alex_mp_file_key": "395382", "alex_mp_id": "alex<agm001400794>", "alex_mp_split": "test", "chemical_system": "Al-Ho-La-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 6.456886925216653e-06, "hhi_score": 2762.498746467163, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.85540771484375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "3309029218656211199493364963154087197021648414367221134364952216284254241714241771905969216469973784223981764772937411996400089965372710787629670005529685", "id": "MD_3309029218656211199493364"}

MD_3309029218656211199493364

2025-07-10T12:21:13

4768142300730702014748382377103241828152551626029561454214115250654576831206182095981461921433431784551959635024235332629123806414926500178730210554941414

PO_4768142300730702014748382

null

[ "alex_mp_test_agm001400794" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10221022012805187215703286319554563369008367466896772852093082308159260390359738840380474363467367530164004239504813624090948928255910380132109790139059702

CO_1022102201280518721570328

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

Bi6Hf9

Bi2Hf3

A3B2

[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 83, 83, 83, 83, 83, 83 ]

[ "Bi", "Hf" ]

[ 0.4, 0.6 ]

2

15

[ [ -2.0687189039590166, -6.756115750588239, -3.2134556709306343 ], [ -7.0657411457641075, 0, -3.2134556709306343 ], [ 0, 0, -7.76215146 ] ]

[ [ 0, 0, 0 ], [ -7.686342675497946, -5.685045479609303, -11.939621865506163 ], [ -1.4481173742251774, -1.0710702709789357, -2.2494409363551053 ], [ -6.754890534123809, -3.886465652138352, -6.972360804018959 ], [ -4.7556353268977425, -2.2568858713766016, -9.035340357496747 ], [ -3.9896041160002804, -5.321001235583962, -8.069509366942585 ], [ -2.379569515599314, -2.8696500984498865, -7.216701997842309 ], [ -4.378824722825382, -4.499229879211637, -5.153722444364522 ], [ -5.144855933722844, -1.4351145150042763, -6.119553434918684 ], [ -4.034465188594733, -0.12717705532791485, -3.41456988817898 ], [ -0.5426209067047032, -1.3377407130869317, -5.086097051649707 ], [ -2.5688636592042995, -3.820437187051649, -2.5995326662413 ], [ -5.099994861128391, -6.628938695260324, -10.774492913682291 ], [ -8.59183914301842, -5.418375037501307, -9.102965750211562 ], [ -6.565596390518825, -2.93567856353659, -11.58953013561997 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12253050473249189411567044075556300972149512208768730598773533437568230945582175591538767523381704626876012639069053822886853181877494916097023937612579201

1

VASP

PBE

null

{"alex_mp_file_key": "19388", "alex_mp_id": "alex<agm003287210>", "alex_mp_split": "test", "chemical_system": "Bi-Hf", "dft_bulk_modulus": NaN, "dft_mag_density": 3.0414942389207684e-07, "hhi_score": 4090.477043535828, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 90.71373748779295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "112643774966358527973012042720741377185550657888401399517698879772173725906825100923333640844730838657138822086472929429121838012127436937824364082390310", "id": "MD_1126437749663585279730120"}

MD_1126437749663585279730120

2025-07-10T12:21:12

13036443428884392619274665528075583675852922255504066229630720273823439025165852431546789534471132849602960915039979012242187218428293042967295397292022193

PO_1303644342888439261927466

null

[ "alex_mp_test_agm003287210" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10224176017991702504622306457287475713292674018312660949127178982111408271429475083581758127215275440924307948790502199495583173705114091345618192936995732

CO_1022417601799170250462230

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

BaIrSr2

A2BC

[ 56, 38, 38, 77 ]

[ "Ba", "Ir", "Sr" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 4.42469291, 0, 2.709343004720744e-16 ], [ -3.4007237264405703e-16, 5.553803315059144, -2.406878046395153 ], [ 0, 0, 7.6110614 ] ]

[ [ -2.0525402682146743e-16, 3.3520526402285666, 0.12370574915719493 ], [ -3.0271948977468423e-16, 4.943784444387545, 3.796581987748607 ], [ 2.212346455, 1.4233791976554915, 3.284407339918047 ], [ 2.2123464549999996, 4.165450399846803, 2.0005981740792556 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8451917131886001265074697616113011418812656068484567168124109317586871991034734588380650593350636226794944098323061272574993143532739089650944581720954525

1

VASP

PBE

null

{"alex_mp_file_key": "223649", "alex_mp_id": "alex<agm003172117>", "alex_mp_split": "test", "chemical_system": "Ba-Ir-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 1.9861172818883663e-05, "hhi_score": 5132.386921930965, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.54474639892578, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "1703231988598775021115135268159226106699292427643070476587231870071957660699963960234477176090865678679955469158764114638336181012592043350820749798406063", "id": "MD_1703231988598775021115135"}

MD_1703231988598775021115135

2025-07-10T12:21:13

6520179834738458685758174538976598964571233720212423970183192051889229064100239529166185975846568571690429151802625538171342725158311904044031721817386945

PO_6520179834738458685758174

null

[ "alex_mp_test_agm003172117" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10225229773310399914702260134986780050358119984639936892522313587949324234617669188784352990402079642677115697032748279590901338017668263135938115169456290

CO_1022522977331039991470226

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

Ce4Cr2Si4

Ce2CrSi2

A2B2C

[ 58, 58, 58, 58, 24, 24, 14, 14, 14, 14 ]

[ "Ce", "Cr", "Si" ]

[ 0.4, 0.2, 0.4 ]

3

10

[ [ 4.1117902192142335, 0, 0.973348997981584 ], [ 2.0164907278268753, 5.32418708094097, 0.6531333506645022 ], [ 0, 0, 9.17154439 ] ]

[ [ 3.4573983787127425, 1.80743921740221, 3.737744981978497 ], [ 4.331758914411023, 1.538053506584543, 9.215663347984618 ], [ 2.6708825683283663, 3.51674786353876, 7.060281756667589 ], [ 1.7965220326300853, 3.786133574356427, 1.5823633906614676 ], [ 2.842285355804917, 0.3593816696098409, 6.336212362888107 ], [ 3.2859955912361922, 4.964805411331129, 4.461814375757979 ], [ 0.8984343509049255, 1.484321650838074, 5.376221751526476 ], [ 4.319294295010941, 4.690136083738078, 9.268318657016005 ], [ 5.229846596136183, 3.8398654301028956, 5.42180498711961 ], [ 1.8089866520301678, 0.6340509972028922, 1.52970808163008 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "424927", "alex_mp_id": "alex<agm002319277>", "alex_mp_split": "test", "chemical_system": "Ce-Cr-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0068637791458207, "hhi_score": 2930.166959707168, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 91.12889862060548, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4385553025529938099007618018387117030511250106214291452432277556604244445308185213149982626523637800134657727732255511191589507850567067552114502638289504", "id": "MD_4385553025529938099007618"}

MD_4385553025529938099007618

2025-07-10T12:21:10

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PO_5326180948761060287658249

null

[ "alex_mp_test_agm002319277" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10227684812985959321258726022001169047051717746480020098467183965227355646239223754785419677769579449865219146093307624317913783380756850046237628370217841

CO_1022768481298595932125872

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

CuSi2YZn

A2BCD

[ 39, 30, 29, 14, 14 ]

[ "Cu", "Si", "Y", "Zn" ]

[ 0.2, 0.4, 0.2, 0.2 ]

4

5

[ [ 0.4952977885945074, -3.734551776749749, 1.365983964826594 ], [ 3.7672532265048653, 0, -1.365983964826594 ], [ -0.4952977885945074, 3.734551776749749, 4.511870195173406 ] ]

[ [ 0, 0, 0 ], [ 1.0656377537748432, -0.933637944187437, 2.93892708 ], [ 2.7016154727300217, 0.9336379441874374, 1.5729431151734061 ], [ 2.5021204092623934, -1.4440001094497585, 1.0227547965250832 ], [ 1.265132817242472, 1.4440001094497585, 3.489115398648323 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "494548", "alex_mp_id": "alex<agm005018419>", "alex_mp_split": "test", "chemical_system": "Cu-Si-Y-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 2.152473919197131e-07, "hhi_score": 1849.8663932677896, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 98.9449691772461, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "13180188338444832920404923616090346765755612758546186410397952860606867884306652090725001703267959085771368294517153125012472304307669376476167456876340949", "id": "MD_1318018833844483292040492"}

MD_1318018833844483292040492

2025-07-10T12:21:10

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PO_4688280752630825870847597

null

[ "alex_mp_test_agm005018419" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10250657008850464433728792877282739318871678724107821432620516816957132140074488834110628104764107167016933962390133826574140270024244017386552180738848190

CO_1025065700885046443372879

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

Li3S6Sc2Sm

A6B3C2D

[ 3, 3, 3, 62, 21, 21, 16, 16, 16, 16, 16, 16 ]

[ "Li", "S", "Sc", "Sm" ]

[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]

4

12

[ [ -6.4152683246588715, 0, -1.0978551687663765 ], [ -1.6926961377663172, -5.450667408258569, -3.293332538771525 ], [ -1.6926961377663172, -5.450667408258569, 3.2989313912284746 ] ]

[ [ -4.6140293511231345, -4.5287469189864495, 1.0770168224960712 ], [ -5.1866312490683715, -6.372587897530689, -2.169273138805497 ], [ -4.053982231212594, -2.7253337041292847, -2.1955938537689508 ], [ 0, 0, 0 ], [ -1.1284640918442117, -3.63377827217238, 0.0018662841523164626 ], [ -2.2569281836884234, -7.26755654434476, 0.003732568304632925 ], [ -6.681414308006587, -5.893930235180137, -0.11920240257515591 ], [ -2.0395576101477113, -1.4703604846369256, -1.1592933800385918 ], [ -3.1192462921849193, -5.007404581337003, -0.9730539137342705 ], [ -5.5844609340118705, -2.361619934110784, 0.06306280504326925 ], [ -7.761102990043795, -9.430974331880213, 0.06703706372916507 ], [ -4.216199666179635, -8.539714882406354, -1.1553191213526959 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3270472606149700054453397932602286529993116348696826279258456491376190568938631130422394298667090611454272272203571465233695923939671953881589617626928316

1

VASP

PBE

null

{"alex_mp_file_key": "318264", "alex_mp_id": "alex<agm004641027>", "alex_mp_split": "test", "chemical_system": "Li-S-Sc-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2537.164965855616, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.49754333496094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "6533528121328187040802473770998918653671855496116527356056256930637865223687794498773899166017857887409592264589234546869228406344790602271253540997726342", "id": "MD_6533528121328187040802473"}

MD_6533528121328187040802473

2025-07-10T12:21:12

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PO_5848170758979594560738551

null

[ "alex_mp_test_agm004641027" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10291953369856002854981154916802161918595224244681057814639512990648075117609747894029781326298307722410944404522997955812690205473292974751172573715055583

CO_1029195336985600285498115

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

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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

HoNaO6Se2

A6B2CD

[ 11, 67, 34, 34, 8, 8, 8, 8, 8, 8 ]

[ "Ho", "Na", "O", "Se" ]

[ 0.1, 0.1, 0.6, 0.2 ]

4

10

[ [ -2.0067662016698673, -4.546213272994415, -2.1795011284461974 ], [ -4.9694230763454925, 0, -2.1795011284461974 ], [ 0, 0, -6.75507585 ] ]

[ [ 0, 0, 0 ], [ -3.48809463900768, -2.2731066364972077, -5.557039053446197 ], [ -5.0223927821554275, -3.2729715061461206, -8.813802148570998 ], [ -1.953796495859933, -1.2732417668482943, -2.300275958321396 ], [ -1.7840842319588892, -3.354567032894091, -6.633331702285086 ], [ -4.623814236212812, -2.167956996933323, -7.539637971939103 ], [ -4.483924902427714, -4.2687171428726405, -5.04961938902377 ], [ -5.1921050460564695, -1.191646240100324, -4.480746404607307 ], [ -2.352375041802547, -2.3782562760610917, -3.5744401349532904 ], [ -2.492264375587646, -0.2774961301217746, -6.064458717868623 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10797270258759131412828473479178603559288020313865374841901750117588639592896076915324013223747191532472649006805244129326084963601698065490628277614572448

1

VASP

PBE

null

{"alex_mp_file_key": "476801", "alex_mp_id": "alex<agm004973094>", "alex_mp_split": "test", "chemical_system": "Ho-Na-O-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 1970.9215915124248, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.32829284667969, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "911336673858368846014939730934317208517332442678454126597631621760802747062671470303064390696579818797298368512505321693879469331986138461314615684811819", "id": "MD_9113366738583688460149397"}

MD_9113366738583688460149397

2025-07-10T12:21:09

8037749879504095976787217437612905800865401658069721211150555370451456400049772600189380319938449998741822710611115779888553501010935062208452083029912609

PO_8037749879504095976787217

null

[ "alex_mp_test_agm004973094" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10296907053633202208163693275370924517529474709520383277753043937406102590583991521305989710237529515434899400779631411386844868475424757914448078030570861

CO_1029690705363320220816369

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

Ga2Ni5Y

A5B2C

[ 39, 31, 31, 28, 28, 28, 28, 28 ]

[ "Ga", "Ni", "Y" ]

[ 0.25, 0.625, 0.125 ]

3

8

[ [ 3.4770827289642847, 0, 1.0969614867522028 ], [ 1.1527422117241883, 5.440553704142357, 2.4053117645436357 ], [ 0, 0, 6.05920489 ] ]

[ [ 0, 0, 0 ], [ 3.4777291925908345, 4.067868055532126, 7.154117255541712 ], [ 1.1520957480976386, 1.3726856486102306, 2.407360885754127 ], [ 0.5763711058620942, 2.7202768520711786, 4.232258327271818 ], [ 2.8418324783024476, 3.014914934417342, 3.1105396319325136 ], [ 1.7879924623860255, 2.4256387697250155, 6.450938509363325 ], [ 2.22083024063279, 4.468486818302094, 5.078955279905542 ], [ 2.408994700055683, 0.9720668858402634, 4.482522861390297 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2787855269509225192249543840566903765718669811486821429009298574031587838101558297418351797424484579939245105177834199760625266009283419086595144539703813

1

VASP

PBE

null

{"alex_mp_file_key": "22855", "alex_mp_id": "alex<agm003475463>", "alex_mp_split": "test", "chemical_system": "Ga-Ni-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 2.0857847268710588e-05, "hhi_score": 1794.306798230842, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 117.67757415771484, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "7952176391253434787861897039131511578325131409479383735169832851302213198824933512043521159528861880095923443056694810426088653987047545610291083282644767", "id": "MD_7952176391253434787861897"}

MD_7952176391253434787861897

2025-07-10T12:21:11

160577461420596115341273364996502269962240909645217749303022860396773644898253368645088668266479285598507861087436193924821958697197730231945265662272252

PO_1605774614205961153412733

null

[ "alex_mp_test_agm003475463" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10309859542240618374304530114402996341389242081471371906892088196334348773980142020282081757563731051177543946212624311803767436033799558213595906968235128

CO_1030985954224061837430453

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

NaSm2Tl3

A3B2C

[ 11, 62, 62, 81, 81, 81 ]

[ "Na", "Sm", "Tl" ]

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

3

6

[ [ 3.67301546, 0, 2.2490733131538713e-16 ], [ -2.2490733131538713e-16, 3.67301546, 2.2490733131538713e-16 ], [ 0, 0, 12.5483294 ] ]

[ [ 1.8365077299999997, 1.83650773, 6.2741647 ], [ 1.8365077299999997, 1.83650773, 10.38790987869374 ], [ 1.8365077299999997, 1.83650773, 2.1604195213062605 ], [ 0, 0, 0 ], [ 0, 0, 8.243160209209025 ], [ 0, 0, 4.305169190790976 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12301068003659898989167543918296147859407563324371130816297796704295498125350169528273321370811997029588822248976323026665840044273073067360595229765378212

1

VASP

PBE

null

{"alex_mp_file_key": "176474", "alex_mp_id": "alex<agm003438791>", "alex_mp_split": "test", "chemical_system": "Na-Sm-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -4.4527130636760265e-06, "hhi_score": 5261.40829440146, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.16409683227539, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "9217959294122067427962221558588233264835971567729889939278293441784442773713393343592381507206176546891369076130496693695144960126438377663225773821913171", "id": "MD_9217959294122067427962221"}

MD_9217959294122067427962221

2025-07-10T12:21:12

11690953444787928012061793036985751860344289329253469639904313950932850074651081313623016398150577810281281246896469650652372050441029104992057095241346039

PO_1169095344478792801206179

null

[ "alex_mp_test_agm003438791" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10312139296476345661158328549255926679933858280887346821069965232360582322440868601159513459020554681841872368205341309392332385480418433579361245815752574

CO_1031213929647634566115832

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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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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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

Ba2Ce2O12Sr2Tb2

BaCeO6SrTb

A6BCDE

[ 56, 56, 38, 38, 65, 65, 58, 58, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Ba", "Ce", "O", "Sr", "Tb" ]

[ 0.1, 0.1, 0.6, 0.1, 0.1 ]

5

20

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[ [ 3.026446337229068, 2.9029667159044004, 2.1833740876775107 ], [ 3.136157576665124, 3.3398752577053017, 6.556617664451652 ], [ 0.07628672177681457, 5.9911019305891005, 2.183161334309279 ], [ 6.086317192117378, 0.2517400430206021, 6.556830417819882 ], [ 3.0768007577611756, 0, 0.0009355645710253968 ], [ 0.004501199185920759, 3.1214209868048512, 4.369060311493556 ], [ 0.004501199185920759, 3.1214209868048512, -0.003513803506444356 ], [ 3.0768007577611756, 0, 4.3735096795710255 ], [ 4.904682709376266, 4.938958128439556, 8.27922010392153 ], [ 4.365718296036834, 1.7787257676552921, 4.752942621978538 ], [ 1.2579212045179258, 1.303883845170146, 0.46077164820763167 ], [ 1.7968856178573585, 4.464116205954411, 3.9870491301506243 ], [ 4.3912524403779125, 1.81262271400466, 8.378127272325111 ], [ 4.880391068980178, 4.966445985933557, 4.82248037505442 ], [ 1.771351473516281, 4.4302192596050425, 0.3618644798040517 ], [ 1.282212844914015, 1.2763959876761453, 3.9175113770747414 ], [ 3.6876602694701157, 0.10675490760025615, 2.2046616062626594 ], [ 5.683102862095592, 3.403256459983411, 2.1683308440534095 ], [ 2.474943644424077, 6.136087066009447, 6.535330145866502 ], [ 0.47950105179860153, 2.8395855136262913, 6.571660908075752 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "142028", "alex_mp_id": "mp-1520565", "alex_mp_split": "test", "chemical_system": "Ba-Ce-O-Sr-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": NaN, "hhi_score": 2506.091456281788, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 104.6340103149414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "7286810952365041977868985941981591323500233097366055191151373390738181246958937685578463464585449671464530920909247653310794133628095875916132119351008876", "id": "MD_7286810952365041977868985"}

MD_7286810952365041977868985

2025-07-10T12:21:11

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PO_3681906390236295596818377

null

[ "alex_mp_test_mp-1520565" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:06

1032359252117175569055766357453945356198055648778102801238769447978803736995294421389812473509210099342315009558826228486828519251735310363017202678044815

CO_1032359252117175569055766

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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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

La3ScSe8Tl4

A8B4C3D

[ 57, 57, 57, 21, 81, 81, 81, 81, 34, 34, 34, 34, 34, 34, 34, 34 ]

[ "La", "Sc", "Se", "Tl" ]

[ 0.1875, 0.0625, 0.5, 0.25 ]

4

16

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[ [ -8.992534994251752, -3.5611580442483524, -10.692945478925562 ], [ -3.8137865301269613, 0, -6.626683892975187 ], [ 0, 0, -4.5935531 ], [ -5.178748464124791, -3.5611580442483524, -8.659814685950375 ], [ 0, 0, 0 ], [ -5.178748464124791, -3.5611580442483524, -4.066261585950374 ], [ -3.8137865301269613, 0, -2.0331307929751876 ], [ -8.992534994251752, -3.5611580442483524, -6.099392378925561 ], [ -6.427714496558022, -1.9658934248601985, -10.615516873726508 ], [ -4.136163015384721, -5.298339939767387, -10.615516873726506 ], [ -2.46723935330926, -1.6965931693707499, -4.5590104305187165 ], [ -2.858864287439012, -1.9658934248601985, -8.712961710148894 ], [ -7.498632640810571, -5.156422663636507, -8.606667661751855 ], [ -7.890257574940321, -5.425722919125955, -12.760618941382033 ], [ -6.221333912864861, -1.823976148729317, -6.704112498174243 ], [ -3.9297824316915593, -5.156422663636507, -6.704112498174244 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "479614", "alex_mp_id": "alex<agm004722894>", "alex_mp_split": "test", "chemical_system": "La-Sc-Se-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4190.873907830047, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 39.62126159667969, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "3968823490860579185944500989942437653322294704027595042755950197522382686597964016073555261802414501282475927548880778387182168165258041885244639129123884", "id": "MD_3968823490860579185944500"}

MD_3968823490860579185944500

2025-07-10T12:21:13

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PO_1252516324772311366795045

null

[ "alex_mp_test_agm004722894" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10325485562593221956842468839878913015396739266982523367480452790291234990888380539119228661207316238428239999380206855009395405693482363461660255899452620

CO_1032548556259322195684246

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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null

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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

CeHoS4Tl2

A4B2CD

[ 58, 67, 81, 81, 16, 16, 16, 16 ]

[ "Ce", "Ho", "S", "Tl" ]

[ 0.125, 0.125, 0.5, 0.25 ]

4

8

[ [ 4.10844828, 0, 2.5156990177822243e-16 ], [ -4.1675768896991984e-16, 6.806169570852311, -2.132517398027245 ], [ 0, 0, 7.87990229 ] ]

[ [ 2.05422414, 3.4030847854261554, -1.0662586990136222 ], [ 0, 0, 0 ], [ 2.05422414, 0, 3.939951145 ], [ -2.0837884448495992e-16, 3.4030847854261554, 2.8736924459863777 ], [ 2.05422414, 1.524487786484057, 1.0771313440952273 ], [ 2.0542241399999996, 5.281681784368254, 4.670253547877529 ], [ -1.0757423650560208e-16, 1.7568206046102348, 5.74913192236477 ], [ -3.091834524643178e-16, 5.049348966242077, -0.0017470303920145256 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "444818", "alex_mp_id": "alex<agm004829346>", "alex_mp_split": "test", "chemical_system": "Ce-Ho-S-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0044686148221384, "hhi_score": 4430.597877437978, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.527000427246094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "6236807568189123955736188147247201461686567799317817622346046260808541181902918607183240114108287152947561771803224706770920734232621296327548801804969246", "id": "MD_6236807568189123955736188"}

MD_6236807568189123955736188

2025-07-10T12:21:12

11326700507745339341521948934139758471713359885806586502649302762280332029189068415460604289078305207334007898668052976069166715263239552179807818702161524

PO_1132670050774533934152194

null

[ "alex_mp_test_agm004829346" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10331062141649270984901776310033217159867538471402546225819241246654984750967159673566167240169525981494528555900379468355327232168330236266340765032865470

CO_1033106214164927098490177

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

Ba2HgLi

A2BC

[ 56, 56, 3, 80 ]

[ "Ba", "Hg", "Li" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 4.29817798, 0, 2.6318749526863184e-16 ], [ -3.67034375675058e-16, 5.99412624, 3.67034375675058e-16 ], [ 0, 0, 5.99412624 ] ]

[ [ -1.83517187837529e-16, 2.99706312, 1.83517187837529e-16 ], [ 0, 0, 2.99706312 ], [ 2.14908899, 0, 1.3159374763431592e-16 ], [ 2.14908899, 2.99706312, 2.9970631200000004 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12573842230520078939218568962145521317503556369149377373910072712888616022022662217958471999412557873047253369856154243980086582810245302208798230407078788

1

VASP

PBE

null

{"alex_mp_file_key": "204748", "alex_mp_id": "alex<agm003171988>", "alex_mp_split": "test", "chemical_system": "Ba-Hg-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0010319215885635, "hhi_score": 2660.152016342276, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.829757690429688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "4119442984255761242252112850932711224270679234474668918475802158573587293532734468282387873977661344165960089571471560638008977441922810079798794300700231", "id": "MD_4119442984255761242252112"}

MD_4119442984255761242252112

2025-07-10T12:21:13

5787909052872823083433740896154077345411788601748120761266864028365324966095525665312315754340199615577917518403806578310179541249313456865318173398556035

PO_5787909052872823083433740

null

[ "alex_mp_test_agm003171988" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10331792047503237564025394796797728501397524258839771267229982713434433096277173560630622606173613681126321695936301391620840974188240448877514143306267309

CO_1033179204750323756402539

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

CaCe2Ir9

A9B2C

[ 20, 58, 58, 77, 77, 77, 77, 77, 77, 77, 77, 77 ]

[ "Ca", "Ce", "Ir" ]

[ 0.08333333333333333, 0.16666666666666666, 0.75 ]

3

12

[ [ -2.3292159683797076, -4.548508001048223, -1.5194210762457436 ], [ -5.110202741864037, 0, -1.5194210762457436 ], [ 0, 0, -9.35317171 ] ]

[ [ 0, 0, 0 ], [ -6.416651071274603, -3.9231813498330337, -6.478672013309597 ], [ -1.0227676389691416, -0.6253266512151893, -5.913341849181888 ], [ -4.96742202808497, -3.0371134788012757, -11.352800849935559 ], [ -2.471996682158774, -1.5113945222469474, -1.0392130125559278 ], [ -3.7197093551218723, -2.2742540005241114, -6.196006931245743 ], [ -4.274465822528455, -4.173326865746241, -4.330218663046082 ], [ -5.662899527036574, -1.9024416267029458, -4.330218663046082 ], [ -3.111582925561262, -1.9024416267029458, -3.5716334537549113 ], [ -3.1649528877152893, -0.37518113530198155, -8.061795199445404 ], [ -4.327835784682481, -2.646066374345277, -8.820380408736575 ], [ -1.7765191832071696, -2.646066374345277, -8.061795199445404 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6867361623253629420967931711279348444655936432058779274133022552231389741803669131131961786247238853889794857583903346244703056799748157559089226415589474

1

VASP

PBE

null

{"alex_mp_file_key": "337486", "alex_mp_id": "alex<agm003539670>", "alex_mp_split": "test", "chemical_system": "Ca-Ce-Ir", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004509215344593, "hhi_score": 8131.35119738297, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 201.5184783935547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "4625140940634633865186265016865432478575034076993082595930935610039563664762778403802905269788079887722708930958704755651717699107675322727085350291182185", "id": "MD_4625140940634633865186265"}

MD_4625140940634633865186265

2025-07-10T12:21:13

9806931175244324136956766253374523730432527038601775183814831611887165360150759378489811054754910148532594203118022712156787565274125645471505226601459197

PO_9806931175244324136956766

null

[ "alex_mp_test_agm003539670" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10347682171177596106647416473138047596248893708552054253586896123507251988091788672915838209343087127200074898959587709035660537896839742004162083094010787

CO_1034768217117759610664741

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

CdLiZn2

A2BC

[ 3, 30, 30, 48 ]

[ "Cd", "Li", "Zn" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 3.10301626, 0, 1.9000494652555954e-16 ], [ -2.1436686122140623e-16, 3.50087652, 2.1436686122140623e-16 ], [ 0, 0, 6.19650619 ] ]

[ [ 1.55150813, 1.75043826, 4.766910990485843 ], [ 0, 0, 6.15835269029656 ], [ 1.55150813, 1.75043826, 1.3922549292830937 ], [ 0, 0, 3.173746988864627 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

13119348695885543130866539605883031397080892725954388980517688734764756739709470142916768882328832799932171610782815098858724872055484065670385888554959789

1

VASP

PBE

null

{"alex_mp_file_key": "76806", "alex_mp_id": "alex<agm003174989>", "alex_mp_split": "test", "chemical_system": "Cd-Li-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001868694831675, "hhi_score": 1694.210736699045, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.51665115356445, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmm2", "hash": "12874298156787755995795133881602925660375527167972976171145957361459381425104846750161252371917515853587183809944617904275606309940017661735698501307813391", "id": "MD_1287429815678775599579513"}

MD_1287429815678775599579513

2025-07-10T12:21:11

7223254747411547297295091330798666405278259464529625640387138572820156153646309028252049396986206807010903857286802051974741811284750017136637260026676265

PO_7223254747411547297295091

null

[ "alex_mp_test_agm003174989" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:06

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CO_1034848270081040858165921

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

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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

Cr2Er4N10V2

CrEr2N5V

A5B2CD

[ 68, 68, 68, 68, 23, 23, 24, 24, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]

[ "Cr", "Er", "N", "V" ]

[ 0.1111111111111111, 0.2222222222222222, 0.5555555555555556, 0.1111111111111111 ]

4

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[ true, true, true ]

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3

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1

VASP

PBE

null

{"alex_mp_file_key": "592946", "alex_mp_id": "alex<agm005164114>", "alex_mp_split": "test", "chemical_system": "Cr-Er-N-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0190597738911046, "hhi_score": 2873.771397257596, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 169.52574157714844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "11384605034915826268656330967385233422171470941306689985065233733386598563263210164996718857719772758736601392053311470405886228809130916476980630068632777", "id": "MD_1138460503491582626865633"}

MD_1138460503491582626865633

2025-07-10T12:21:13

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PO_9621935479837386540386869

null

[ "alex_mp_test_agm005164114" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10349179429153792787213665993704080509833619343225486005625606683851333704436398393486462093256583139443294596473920813606782900391935141150231125957358233

CO_1034917942915379278721366

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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647,769

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4,260

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null

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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

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

CeLa2Nd3P6

A6B3C2D

[ 57, 57, 58, 60, 60, 60, 15, 15, 15, 15, 15, 15 ]

[ "Ce", "La", "Nd", "P" ]

[ 0.08333333333333333, 0.16666666666666666, 0.25, 0.5 ]

4

12

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "371381", "alex_mp_id": "alex<agm004621013>", "alex_mp_split": "test", "chemical_system": "Ce-La-Nd-P", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006644488055247, "hhi_score": 3458.597928979745, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 80.40149688720703, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10473504421106210007447313701711466539414644971108178742126142659099203030944220554746464825659092309335029105422687747207384872250084436752058932711422000", "id": "MD_1047350442110621000744731"}

MD_1047350442110621000744731

2025-07-10T12:21:12

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PO_1013775607251381016655919

null

[ "alex_mp_test_agm004621013" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

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CO_1037623364732823743366371

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

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null

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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

Al3Ge2La3Pt

A3B3C2D

[ 57, 57, 57, 13, 13, 13, 32, 32, 78 ]

[ "Al", "Ge", "La", "Pt" ]

[ 0.3333333333333333, 0.2222222222222222, 0.3333333333333333, 0.1111111111111111 ]

4

9

[ [ 4.39677854, 0, 2.692250382785386e-16 ], [ -3.8914109045549026e-16, 6.3551562903920615, 3.6691511950000013 ], [ 3.8914109045549026e-16, -6.3551562903920615, 3.6691511949999986 ] ]

[ [ 4.39677854, 3.727766141199162, 2.1522267850973096 ], [ 4.39677854, -3.727766141199162, 2.1522267850973087 ], [ 4.39677854, -5.223363162346312e-16, 3.033848819805383 ], [ 2.19838927, -4.410292992084715e-16, 5.711553093294615 ], [ 2.1983892699999994, -1.408806216535332, 0.8133746483526927 ], [ 2.19838927, 1.408806216535331, 0.8133746483526922 ], [ 2.1983892699999994, 2.1183854301306857, 3.6691511950000004 ], [ 2.19838927, -2.1183854301306875, 3.669151195 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "468059", "alex_mp_id": "alex<agm002195771>", "alex_mp_split": "test", "chemical_system": "Al-Ge-La-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001710561812635, "hhi_score": 4085.8706857009465, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 67.79127502441406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "7449893622190039539833499786097770446477877746181997260572878873881670095771053721116876094772866550827256271535778323973427881053986395705215253180220817", "id": "MD_7449893622190039539833499"}

MD_7449893622190039539833499

2025-07-10T12:21:12

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PO_1188945865704342563597942

null

[ "alex_mp_test_agm002195771" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10381501237991840183067616269956355300535712256910893700495302560625569770281673295038762516741688530194500243848565503592355483357719098426744459482230417

CO_1038150123799184018306761

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

[ 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

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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

Ge2Nd2Rh2

GeNdRh

ABC

[ 60, 60, 32, 32, 45, 45 ]

[ "Ge", "Nd", "Rh" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

6

[ [ -2.1852197150000006, -3.7849115720811826, -5.352244658816883e-16 ], [ -2.1852197149999997, 3.7849115720811826, 2.6761223294084414e-16 ], [ 0, 0, -7.66755181 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -3.833775905 ], [ -2.185219715, -1.2616371906937278, -1.9168879525000002 ], [ -2.185219715, 1.2616371906937278, -5.7506638575 ], [ -2.185219715, 1.2616371906937278, -1.9168879525 ], [ -2.185219715, -1.2616371906937278, -5.7506638575 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2889543310502386594888971859098279310483763516585289986329493259874515348990598594588912100588545463849259974064374093638924580026921901731140218145979841

1

VASP

PBE

null

{"alex_mp_file_key": "31968", "alex_mp_id": "alex<agm002339073>", "alex_mp_split": "test", "chemical_system": "Ge-Nd-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -7.182585664927221e-07, "hhi_score": 4404.206543407731, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 120.93292236328124, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "9292657813355817603619660023051275263181845828005590662670126967059767513495692470161165023463281155424868418099777124861900799174057216717121201188476832", "id": "MD_9292657813355817603619660"}

MD_9292657813355817603619660

2025-07-10T12:21:09

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PO_5245625191137418199072785

null

[ "alex_mp_test_agm002339073" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10383110235528987452229667524895731307780862213129536089047376056120664218755316622335797468495769152979011007151562264477040608705500911429158471850732981

CO_1038311023552898745222966

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

[ 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

K3O6Rb2Ru

A6B3C2D

[ 19, 19, 19, 37, 37, 44, 8, 8, 8, 8, 8, 8 ]

[ "K", "O", "Rb", "Ru" ]

[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]

4

12

[ [ -6.172578294769878, 0, -1.1489355781570467 ], [ -1.8524644394035776, -5.432708228027081, -3.3104050514362195 ], [ -1.8524644394035776, -5.432708228027081, 3.3209171185637802 ] ]

[ [ -4.651423736954189, -4.590058185117047, 1.2027893073926814 ], [ -5.226083436622845, -6.275358270937114, -2.3412128184221683 ], [ -4.012521367086728, -2.71635411401354, -2.229670314796633 ], [ -7.410866689150265, -3.6315188598096335, -1.127637449580246 ], [ -8.639218779196646, -7.233897596244528, -1.1597216396062864 ], [ 0, 0, 0 ], [ -6.924298466999654, -5.784160825733361, 0.5995388605593363 ], [ -3.3208599155035294, -6.400295239944533, 2.5194122412871267 ], [ -2.953208706577379, -5.0812556303208, -1.7379623715888224 ], [ -5.514738935328724, -1.6503564175536547, -0.3419016128605738 ], [ -8.409111697477082, -9.897829444136708, -0.3369186337528327 ], [ -4.362768238248308, -9.215060038500507, -0.7965218981689124 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12463872296242030953203076964045002000824104398513230003113266653347032085512480719049538706495634435932174819402821224914200728625979347522221269870049947

1

VASP

PBE

null

{"alex_mp_file_key": "209624", "alex_mp_id": "alex<agm004623777>", "alex_mp_split": "test", "chemical_system": "K-O-Rb-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0044875014564079, "hhi_score": 5618.612193896149, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.6019172668457, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4763398493424873361243354635607105663230391508637875927324055207024674839645351691717044619966496375026262885669281295925216026360344446169197855769534298", "id": "MD_4763398493424873361243354"}

MD_4763398493424873361243354

2025-07-10T12:21:09

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PO_1069054448387243763152614

null

[ "alex_mp_test_agm004623777" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10383834498886778996718400479132857974094739356596636728689526313405728486903670032967488475086307823170441805190842728126669378677108959705780335444519705

CO_1038383449888677899671840

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

Ce4Ge4Os4

CeGeOs

ABC

[ 58, 58, 58, 58, 32, 32, 32, 32, 76, 76, 76, 76 ]

[ "Ce", "Ge", "Os" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

12

[ [ 4.39815115, 0, 2.6930908640068757e-16 ], [ -4.256870467482171e-16, 6.95199705, 4.256870467482171e-16 ], [ 0, 0, 7.6708953 ] ]

[ [ 3.2986133625, 3.644257570561209, 6.176397934804807 ], [ 1.0995377874999996, 6.783738004438791, 2.3409502848048067 ], [ 3.2986133625000003, 0.168259045561209, 5.329945015195194 ], [ 1.0995377874999999, 3.307739479438791, 1.4944973651951943 ], [ 1.0995377874999996, 5.792856378028014, 7.06905702921664 ], [ 1.0995377874999999, 2.316857853028014, 4.437285920783361 ], [ 3.2986133625000003, 1.1591406719719861, 0.6018382707833613 ], [ 3.2986133625, 4.635139196971986, 3.2336093792166394 ], [ 1.0995377875, 1.5644446722258945, 6.928309601237367 ], [ 1.0995377874999999, 5.040443197225895, 4.5780333487626335 ], [ 3.2986133625000003, 1.9115538527741056, 3.092861951237367 ], [ 3.2986133625, 5.387552377774106, 0.7425856987626335 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3178365857111490360585385726676059434092063296275532244952625505090537897187050958749348360365288018086923958788403726261204786863507239665321785422290489

1

VASP

PBE

null

{"alex_mp_file_key": "251338", "alex_mp_id": "alex<agm002152451>", "alex_mp_split": "test", "chemical_system": "Ce-Ge-Os", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006061251745236, "hhi_score": 5716.001548440889, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 125.8241729736328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "2124421040467398233986165013510588633971856621974939546737174396094450098843481237111028249905387802954724733756630906552145403390496458901137967915648213", "id": "MD_2124421040467398233986165"}

MD_2124421040467398233986165

2025-07-10T12:21:10

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PO_8467580086819326696487535

null

[ "alex_mp_test_agm002152451" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10398371015718444126762857828837482403611676660187491729619710644828716296550251247770451545882819874235156435956950751492187348865112811555403091884568800

CO_1039837101571844412676285

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

NbSe4Ti

A4BC

[ 22, 41, 34, 34, 34, 34 ]

[ "Nb", "Se", "Ti" ]

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

3

6

[ [ 3.50231804, 0, 2.1445512886410158e-16 ], [ -3.7149212097384865e-16, 6.066926745450132, 0.0252549660451916 ], [ 0, 0, 6.60309415 ] ]

[ [ 0, 0, 0 ], [ 1.7511590199999998, 3.033463372725066, 0.012627483022595908 ], [ -1.217958799498688e-16, 1.9890776676943565, 1.6473557493972921 ], [ 1.75115902, 0.9833536353568304, 5.0034236525204285 ], [ 1.7511590199999998, 5.083573110093302, 1.6249254635247639 ], [ -2.4969624102397984e-16, 4.077849077755776, 4.9809933666479 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2001958723924624014296431089892838899736466081308061993803986165091079134133498183502975997312895193348636936803945964281811133305079546222050804093322363

1

VASP

PBE

null

{"alex_mp_file_key": "4131", "alex_mp_id": "alex<agm002191425>", "alex_mp_split": "test", "chemical_system": "Nb-Se-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 1.0470079355327263e-06, "hhi_score": 3272.482606620069, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 21.59650039672852, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "4823657778960983309886832375744778648037600766017331866150244639265817671187036634439163655583392856381875834459250666376379350506881612528910651029247693", "id": "MD_4823657778960983309886832"}

MD_4823657778960983309886832

2025-07-10T12:21:13

5262712152713917085319533173857436318747943016425221369252999758608130119325653328231252905409219059635760858963533310885279788963499869372459165550963030

PO_5262712152713917085319533

null

[ "alex_mp_test_agm002191425" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10410883677588982437800683232942574913801933124028380898355799275815717221652020219537485820331612644391231231281975405352637949013759354234085038359248447

CO_1041088367758898243780068

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

Ge4Mg4Pt4

GeMgPt

ABC

[ 12, 12, 12, 12, 32, 32, 32, 32, 78, 78, 78, 78 ]

[ "Ge", "Mg", "Pt" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

12

[ [ 4.04054228, 0, 2.4741185850107743e-16 ], [ -4.030784992880541e-16, 6.58277145, 4.030784992880541e-16 ], [ 0, 0, 7.95570259 ] ]

[ [ 3.0304067100000003, 3.477427221787326, 1.3547543180838484 ], [ 1.0101355699999996, 6.396729953212675, 5.332605613083848 ], [ 3.0304067100000003, 0.186041496787326, 2.623096976916152 ], [ 1.0101355699999999, 3.1053442282126738, 6.6009482719161525 ], [ 1.0101355699999999, 2.203297445572857, 3.4943223874808864 ], [ 1.0101355699999996, 5.494683170572857, 0.48352890751911387 ], [ 3.03040671, 4.379474004427143, 4.461380202519114 ], [ 3.0304067100000003, 1.0880882794271431, 7.472173682480887 ], [ 1.0101355699999999, 4.737748384158844, 2.914373705966061 ], [ 1.01013557, 1.4463626591588445, 1.0634775890339392 ], [ 3.03040671, 5.1364087908411555, 6.892225000966061 ], [ 3.0304067100000003, 1.8450230658411555, 5.041328884033939 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9297432383036174105760484788877142213901810560720534924489813878058627296290990974191507775340586338213208496203249638958198460848567020840155973620660173

1

VASP

PBE

null

{"alex_mp_file_key": "371413", "alex_mp_id": "alex<agm002286951>", "alex_mp_split": "test", "chemical_system": "Ge-Mg-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -2.863819569207105e-07, "hhi_score": 6593.29347427824, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 106.61930084228516, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "6626767553399226565903246787922006706590837466412563835222010382319524554651660277550115939638952035064947019050860312459890166945777301343637933567411899", "id": "MD_6626767553399226565903246"}

MD_6626767553399226565903246

2025-07-10T12:21:12

5462447953623315783098621119789789196698785973345054791038365035398375360708187264791263224512363086162419370352957797984881622655382520766099343450856663

PO_5462447953623315783098621

null

[ "alex_mp_test_agm002286951" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10437706852124844204315527887936115838021642652687362867887532976821243841830024930504956625798536222792505697103081777063027954220970944440037646738088623

CO_1043770685212484420431552

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

CoHf2

A2B

[ 72, 72, 27 ]

[ "Co", "Hf" ]

[ 0.3333333333333333, 0.6666666666666666 ]

2

3

[ [ 0.25937451545559154, -3.042813244387225, 0.8899945753217737 ], [ 3.053847995478186, 0, -0.8899945753217737 ], [ -0.25937451545559154, 3.042813244387225, 4.794353514678226 ] ]

[ [ 2.077594102295786, -1.0630117971403976, 1.4445229316495407 ], [ 0.9762538931824005, 1.063011797140398, 3.3498305830286856 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11301034882803281494673862656593947410554757041804617318095050604277571588369628922966542457267301967061328700637151420788366346657807133046048119944852123

1

VASP

PBE

null

{"alex_mp_file_key": "18372", "alex_mp_id": "alex<agm002144434>", "alex_mp_split": "test", "chemical_system": "Co-Hf", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0007593154077732, "hhi_score": 2614.1695901232465, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 145.8607635498047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "2597043908516830406255976550928395704593711324395802466494010557099378503087085240353670111021959786182836841026759437585030005350938235194330472765127566", "id": "MD_2597043908516830406255976"}

MD_2597043908516830406255976

2025-07-10T12:21:12

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PO_2745544770440390002668772

null

[ "alex_mp_test_agm002144434" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10451753613784153005179096545221527775158789906354394018132273883147571105356008984344066335969214898609379349779286911752227466492182998303694215470102547

CO_1045175361378415300517909

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

CeCoCuSi2

A2BCD

[ 58, 27, 29, 14, 14 ]

[ "Ce", "Co", "Cu", "Si" ]

[ 0.2, 0.2, 0.2, 0.4 ]

4

5

[ [ 0.5551989139708738, -3.7363857246425893, 1.4481760143810678 ], [ 3.7774097100244983, 0, -1.4481760143810678 ], [ -0.5551989139708738, 3.7363857246425893, 4.202393295618932 ] ]

[ [ 0, 0, 0 ], [ 2.694257554025655, 0.9340964311606473, 1.377108640618932 ], [ 1.0831521559988428, -0.9340964311606474, 2.8252846549999995 ], [ 2.570321212660869, -1.3997061382369842, 1.0538341667423596 ], [ 1.2070884973636284, 1.3997061382369835, 3.148559128876572 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "134099", "alex_mp_id": "mp-1226624", "alex_mp_split": "test", "chemical_system": "Ce-Co-Cu-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0075165530850592, "hhi_score": 2337.039617704757, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 122.37124633789062, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "7693937566412967127917243756856455396680281802858350104678405124630919116240389201989433581339146068713027165711744576147053901901245118209802080918699232", "id": "MD_7693937566412967127917243"}

MD_7693937566412967127917243

2025-07-10T12:21:09

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PO_7577867929827925936499141

null

[ "alex_mp_test_mp-1226624" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:03

10455028423568971572169453433824707151382497497571437662063865017960453806617954609109465325386566574868616805459715143540813266023523954512500485083832844

CO_1045502842356897157216945

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

AgAlCu2

A2BC

[ 13, 29, 29, 47 ]

[ "Ag", "Al", "Cu" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ -3.3269932966288804, 0, 1.353549622970643 ], [ -0.6526167069129621, 3.5057226925005844, -1.6041165926389775 ], [ 0.6526167069129621, -3.5057226925005844, -3.161494047361023 ] ]

[ [ -2.320188776912314, -0.8608288399116686, -0.9373590708892611 ], [ -3.325015381190658, 0.002592762388919621, -3.4071992995187292 ], [ -1.0081768225760472, 0.8590299484264656, -2.478074986794181 ], [ -1.9902577202400282, 1.7522678975129056, -0.1263962562354673 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12176793353338985951190736448422303093585163658387975391763089452616242374147491374534084863506099947340875476620220908906957384761081484786954692291771931

1

VASP

PBE

null

{"alex_mp_file_key": "419974", "alex_mp_id": "alex<agm003166020>", "alex_mp_split": "test", "chemical_system": "Ag-Al-Cu", "dft_bulk_modulus": NaN, "dft_mag_density": -6.674609586677944e-07, "hhi_score": 1407.3168353017873, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 113.3880615234375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imm2", "hash": "2381501324484847658370053360035416634674340699103722432649193150648129309279209900549810754881165875411876441690653168291612805543201557886732492844097652", "id": "MD_2381501324484847658370053"}

MD_2381501324484847658370053

2025-07-10T12:21:11

3542682408434279175816025599335362510371277380741401677431277317779685668990959738355244274277981966395332039775719260302614299317607163635732577145054873

PO_3542682408434279175816025

null

[ "alex_mp_test_agm003166020" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:06

104675459452112566615824708904828238610480918376576050523395669819034880607327235165221544835751967770919439727733167854796743438245271128448329067455690

CO_1046754594521125666158247

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

Sc2Se6Sm3Tm

A6B3C2D

[ 62, 62, 62, 69, 21, 21, 34, 34, 34, 34, 34, 34 ]

[ "Sc", "Se", "Sm", "Tm" ]

[ 0.16666666666666666, 0.5, 0.25, 0.08333333333333333 ]

4

12

[ [ 3.700784469255627, -5.787480765487008, 1.1449283674421729 ], [ -6.869551608275881, 0, 1.1449283674421729 ], [ 0, 0, -7.08552181 ] ]

[ [ 1.9683686454277094, -4.838946756285397, -2.3978325375578273 ], [ -5.137135784447963, -0.9485340092016119, -2.3978325375578273 ], [ -1.584383569510127, -2.893740382743504, -2.3978325375578273 ], [ 0, 0, 0 ], [ 0.18020190943278813, -3.8598879530319916, 1.1449283674421729 ], [ -3.348969048453043, -1.927592812455017, 1.1449283674421729 ], [ -2.5745987287518086, -0.44184996477533406, -1.0701933055492177 ], [ -0.8363990332978357, -1.5276109304074086, -4.870011289388853 ], [ -0.594168410268446, -5.345630800711675, -3.7254717695664366 ], [ 1.0147440786620936, -2.4070904553594583, -1.0701933055492179 ], [ -2.332368105722419, -4.2598698350796, 0.07434621427319871 ], [ -4.183511217682349, -3.3803903101275505, -3.7254717695664366 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6654283137684803047406829971867295403554015589720355196380343373972132206545646022673419857824088044063014557651212201413026608133209774791807971550806587

1

VASP

PBE

null

{"alex_mp_file_key": "433077", "alex_mp_id": "alex<agm004606285>", "alex_mp_split": "test", "chemical_system": "Sc-Se-Sm-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 1.6187323721270293e-06, "hhi_score": 2726.0533336663493, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.22114562988281, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4504294332687531236412952927850999614956233403649120619913277398777389928148995367814331246034058709802270883011460523461703432258666373213081848505916871", "id": "MD_4504294332687531236412952"}

MD_4504294332687531236412952

2025-07-10T12:21:10

11076819187860762286619473948825643783297015350725627035030676809156253829712889379748327262120008069339874031091013820594146209686914451198412096047231006

PO_1107681918786076228661947

null

[ "alex_mp_test_agm004606285" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

1047080403764050491552401094595925346458829763715843151755862624251162114294659961338216422469326994413587373103836674235157689400598032143024998155995420

CO_1047080403764050491552401

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

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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

Au6LaZn6

A6B6C

[ 57, 30, 30, 30, 30, 30, 30, 79, 79, 79, 79, 79, 79 ]

[ "Au", "La", "Zn" ]

[ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ]

3

13

[ [ 4.948331432801503, 0, 1.9931736683087087 ], [ 2.3255991405262586, 6.610084197038288, 1.365424070177082 ], [ 0, 0, 7.13904807 ] ]

[ [ 0, 0, 0 ], [ 1.1627995702631293, 3.305042098519144, 0.682712035088541 ], [ 3.6369652866638806, 3.305042098519144, 1.6792988692428952 ], [ 0, 0, 3.569524035 ], [ 2.4741657164007513, 0, 4.566110869154355 ], [ 4.238208595301857, 5.013964682702575, 3.756152591465077 ], [ 3.035721978025905, 1.5961195143357134, 6.7414932170207145 ], [ 3.2290565590737295, 4.333096331129587, 6.261513174783396 ], [ 4.044874014254032, 2.2769878659087017, 4.236132633702395 ], [ 0.786977307252097, 2.2368370246807356, 5.185267218740084 ], [ 1.5386218332741615, 4.373247172357552, 3.319204921436998 ], [ 1.9945335746782389, 1.208819081432535, 2.187340477084298 ], [ 5.279396998649522, 5.401265115605754, 8.310305331401493 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "184299", "alex_mp_id": "alex<agm003696007>", "alex_mp_split": "test", "chemical_system": "Au-La-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -8.370550824907297e-05, "hhi_score": 1376.4449946955417, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.59449768066406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "8074478350085304680655660745446189879584183535336519903806106624761955361598599851049131832239517774429610019248546250950755320837633650097908778542669204", "id": "MD_8074478350085304680655660"}

MD_8074478350085304680655660

2025-07-10T12:21:11

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PO_6619051996436538721694648

null

[ "alex_mp_test_agm003696007" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10481034660344351356039202652843951297938620198769352973577589899322094567387945945470696502265471930263715328802534907699670804141446144289463476395680469

CO_1048103466034435135603920

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

Au13Mg2

A13B2

[ 12, 12, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]

[ "Au", "Mg" ]

[ 0.8666666666666667, 0.13333333333333333 ]

2

15

[ [ 6.183646359536568, 0, -3.013062612278312 ], [ -1.6853588985585475, 6.076876167122574, -3.22856198795492 ], [ 0, 0, 7.46447102 ] ]

[ [ 3.7402610388631774, 1.220892125452837, 3.315011854960499 ], [ 0.7580264221148431, 4.855984041669737, -2.092165435193731 ], [ 0.9637255959713344, 0.5610909202566632, 2.834738089698027 ], [ 3.5345618650066863, 5.515785246865911, -1.6118916699312589 ], [ 0, 0, 0 ], [ 2.0707776549851165, 4.476796266461824, 0.5042666568050417 ], [ 2.427509805992904, 1.6000799006607498, 0.7185797629617264 ], [ 4.324442062032005, 0.3756307365122494, -0.9188390344030443 ], [ 0.1738453989460152, 5.701245430610324, 2.1416854541698123 ], [ 1.52685180962557, 3.3685473053181916, 3.1237271333638335 ], [ 2.9714356513524507, 2.708328861804383, -1.9008807135970662 ], [ 4.315552413324206, 4.038252481754018, -4.21974208425421 ], [ 0.18273504765381426, 2.038623685368556, 5.4425885040209785 ], [ 4.79221880547135, 3.2602153200369903, 0.41766353143235274 ], [ -0.29393134449332947, 2.816660847085583, 0.8051828883344159 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "34723", "alex_mp_id": "alex<agm003285920>", "alex_mp_split": "test", "chemical_system": "Au-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0002372354654751, "hhi_score": 990.68479641961, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 107.74308776855467, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "12465970172708540709521183855585749127925197887996560485395882070285591081636072883576662220319583240448624559799222645066683296151486606801667770816755261", "id": "MD_1246597017270854070952118"}

MD_1246597017270854070952118

2025-07-10T12:21:13

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PO_1061536406268836303849840

null

[ "alex_mp_test_agm003285920" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10487289959853456454882679717930332047542981694424828398064569952291636241045056086827684507792590475227109276508805864065771316384419849035687655771873570

CO_1048728995985345645488267

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

Ca2Pd4Sn4

CaPd2Sn2

A2B2C

[ 20, 20, 50, 50, 50, 50, 46, 46, 46, 46 ]

[ "Ca", "Pd", "Sn" ]

[ 0.2, 0.4, 0.4 ]

3

10

[ [ 4.53494707, 0, 2.776854206789084e-16 ], [ -2.7781739020847e-16, 4.537102295974599, 0.036232894394522944 ], [ 0, 0, 11.12008065 ] ]

[ [ 3.4012103025, 3.3855437196889846, 8.426144321228865 ], [ 1.1337367675, 1.1515585762856138, 2.730169223165658 ], [ 3.4012103025, 1.1359379229038717, 5.568963037289711 ], [ 1.1337367675, 1.1009731523991502, 9.720587656835681 ], [ 1.1337367674999999, 3.4011643730707264, 5.587350507104811 ], [ 3.4012103025, 3.4361291435754486, 1.4357258875588421 ], [ 1.1337367674999999, 3.35769525802243, 0.02755407391441558 ], [ 3.4012103025, 3.41897499498869, 4.059931376682743 ], [ 1.1337367675, 1.1181273009859087, 7.09638216771178 ], [ 3.4012103025, 1.1794070379521682, 11.128759470480107 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7528400543994125703626501293641754935123214049129332846692500116555024783897834799116537309643748974649871990503152192883142498981834806417644377232359980

1

VASP

PBE

null

{"alex_mp_file_key": "104303", "alex_mp_id": "alex<agm002260381>", "alex_mp_split": "test", "chemical_system": "Ca-Pd-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001737331814379, "hhi_score": 4369.861197786017, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.09618377685547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "983510469833743597402468261344327844346208316946163982266097866025621577272105257254432078813041150831885600197502550015998241640434256849461578722803835", "id": "MD_9835104698337435974024682"}

MD_9835104698337435974024682

2025-07-10T12:21:11

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PO_1046318380055137965416014

null

[ "alex_mp_test_agm002260381" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10498235168731842335298184859619754459126037527165012620752446869908598496026225742321928186003824068652301435442544648719431873820313316984686211698041916

CO_1049823516873184233529818

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

[ 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

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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

Li5O5Sn

A5B5C

[ 3, 3, 3, 3, 3, 50, 8, 8, 8, 8, 8 ]

[ "Li", "O", "Sn" ]

[ 0.45454545454545453, 0.45454545454545453, 0.09090909090909091 ]

3

11

[ [ 4.14186029, 0, 2.536157973332014e-16 ], [ -2.07093014641045, 4.659645203713011, -1.590010357246824 ], [ 0, 0, 5.90977082 ] ]

[ [ -8.152188161528646e-10, 2.6932047534893524, 2.9687668141913406 ], [ -8.810468265827494e-10, 2.910678036964773, -0.18525788719732522 ], [ 0, 0, 2.95488541 ], [ 2.0709301444705974, 1.7489671667482383, 4.505018349950502 ], [ 2.0709301444047696, 1.9664404502236585, 1.3509936485618361 ], [ 0, 0, 0 ], [ -4.1915127316947173e-10, 1.3847326728147282, 4.377211308349752 ], [ -4.5906643584240956e-10, 1.5165987682217248, 1.4139351299730958 ], [ 2.070930145, 0, 1.268078986666007e-16 ], [ 2.0709301440486163, 3.143046435491286, 2.9058253327800805 ], [ 2.0709301440087016, 3.274912530898283, -0.057450845596575296 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "125406", "alex_mp_id": "alex<agm003672644>", "alex_mp_split": "test", "chemical_system": "Li-O-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.008783301691939, "hhi_score": 1609.580912720854, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 74.52781677246094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2366435269147918973809227717251897303836528604212733408606725530728175238756765893885618413506682450157871741776405910203433764701519803709036755088692357", "id": "MD_2366435269147918973809227"}

MD_2366435269147918973809227

2025-07-10T12:21:13

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PO_1167150930319175606454870

null

[ "alex_mp_test_agm003672644" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10500339146365034772516912194280404640828121676151199704115721806012019687048547261469957456486701237065491160755052057442096802292340971328231222211978472

CO_1050033914636503477251691

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

CeGaP2Rh5

A5B2CD

[ 58, 31, 15, 15, 45, 45, 45, 45, 45 ]

[ "Ce", "Ga", "P", "Rh" ]

[ 0.1111111111111111, 0.1111111111111111, 0.2222222222222222, 0.5555555555555556 ]

4

9

[ [ 4.04286887, 0, 2.4755432105089886e-16 ], [ -2.4755432105089886e-16, 4.04286887, 2.4755432105089886e-16 ], [ 0, 0, 8.50603575 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 4.253017875 ], [ 2.021434435, 2.021434435, 1.1715519549532802 ], [ 2.021434435, 2.021434435, 7.3344837950467205 ], [ -1.2377716052544943e-16, 2.021434435, 2.35106998250715 ], [ 2.021434435, 0, 2.35106998250715 ], [ -1.2377716052544943e-16, 2.021434435, 6.15496576749285 ], [ 2.021434435, 0, 6.15496576749285 ], [ 2.021434435, 2.021434435, 4.253017875 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "513916", "alex_mp_id": "alex<agm005171698>", "alex_mp_split": "test", "chemical_system": "Ce-Ga-P-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0009427577234577, "hhi_score": 6357.492706247345, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 165.36183166503906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "13368272606778892008195797465182485940635790907667177913847368255790132706765713691519278345280782731986767846324161254682167883479671072124940256456438328", "id": "MD_1336827260677889200819579"}

MD_1336827260677889200819579

2025-07-10T12:21:10

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PO_7350503943133522479982075

null

[ "alex_mp_test_agm005171698" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10512594221334808930712053810631392875717109907292262130610719309022525943436426834765001756908492085696167113693817578130026735476673757919616156384439005

CO_1051259422133480893071205

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

Ga3Sm2Zn

A3B2C

[ 62, 62, 30, 31, 31, 31 ]

[ "Ga", "Sm", "Zn" ]

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

3

6

[ [ 3.86464051, 0, 2.3664098152133473e-16 ], [ -2.7061679180737005e-16, 4.4195076, 2.7061679180737005e-16 ], [ 0, 0, 7.63081821 ] ]

[ [ -1.3530839590368503e-16, 2.2097538, 7.609296631861427 ], [ 0, 0, 3.8357636258015364 ], [ 1.9323202549999998, 2.2097538, 2.521210966664867 ], [ 1.932320255, 0, 6.380785797608888 ], [ 1.932320255, 0, 1.309025581198984 ], [ 1.9323202549999998, 2.2097538, 5.051773501046089 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "6118", "alex_mp_id": "alex<agm003412964>", "alex_mp_split": "test", "chemical_system": "Ga-Sm-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 9.62888032859844e-05, "hhi_score": 2527.2644785832736, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 66.95143127441406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmm2", "hash": "12432540732878528420129548075540081287583445843887902905459531449437368346926957226995284570646846579976300170598453483170536840146891614552617662906008086", "id": "MD_1243254073287852842012954"}

MD_1243254073287852842012954

2025-07-10T12:21:10

11726129800555716657055274735491985198195780141876122599383048685816643905910151196523276067202708541030465414470312218054871358990610474128579793764967384

PO_1172612980055571665705527

null

[ "alex_mp_test_agm003412964" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10549159360218223754332968088813128898481262496017744176488069037653883165388263995222740437488189980935545796156601317244410981850186151163096341675436742

CO_1054915936021822375433296

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

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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

Ag2Br12Pr2Tl4

AgBr6PrTl2

A6B2CD

[ 59, 59, 81, 81, 81, 81, 47, 47, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]

[ "Ag", "Br", "Pr", "Tl" ]

[ 0.1, 0.6, 0.1, 0.2 ]

4

20

[ [ 7.745744270407412, 0, -0.14803354458633144 ], [ -5.028850457937288e-16, 8.21273605, 5.028850457937288e-16 ], [ 0, 0, 11.02316933 ] ]

[ [ 3.872872135203706, 0, 5.437567892706834 ], [ -2.514425228968644e-16, 4.106368025, 2.514425228968644e-16 ], [ 0.22391637654966082, 7.542257805651818, 8.198938453366061 ], [ 4.096788511753368, 4.776846269348182, 2.6133370160728955 ], [ 7.5218278938577505, 0.670478244348182, 2.676197332047608 ], [ 3.648955758654045, 3.4358897806518183, 8.261798769340773 ], [ 3.872872135203706, 0, -0.07401677229316572 ], [ -2.514425228968644e-16, 4.106368025, 5.511584665 ], [ 2.378789713576617, 5.696691842623179, 10.399447159227593 ], [ 6.251661848780324, 6.6224122323768215, 4.813845721934427 ], [ 5.366954556830795, 2.516044207376822, 0.47568862618607666 ], [ 1.4940824216270885, 1.5903238176231786, 6.061290063479242 ], [ 2.4021284930952245, 5.754936484562418, 6.0567026669679995 ], [ 6.2750006282989315, 6.564167590437583, 0.4711012296748338 ], [ 5.343615777312187, 2.4577995654375817, 4.81843311844567 ], [ 1.4707436421084812, 1.648568459562418, 10.404034555738836 ], [ 6.886833869920705, 4.326163919486301, 8.080148146269263 ], [ 3.0139617347169976, 7.9929401555137, 2.6425802535624285 ], [ 0.8589104004867076, 3.8865721305136995, 2.794987639144406 ], [ 4.731782535690414, 0.21979589448630052, 8.23255553185124 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "293732", "alex_mp_id": "alex<agm004955134>", "alex_mp_split": "test", "chemical_system": "Ag-Br-Pr-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 5763.439805105947, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 13.178330421447754, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "11741091087104265766037098532451087248894398903762975571958738926720461770041737727447219825941127334196568473010514626250001920836691878841676059312794267", "id": "MD_1174109108710426576603709"}

MD_1174109108710426576603709

2025-07-10T12:21:13

10225800220323815913787207860562778325558056995359272017273249619187315029502319830395029933376161264143590418729531038000735821072765337134981116682587298

PO_1022580022032381591378720

null

[ "alex_mp_test_agm004955134" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10578025640590370785985050775119852466782964518756916397240295704528912820248573168246344745386116516524682517596407589756941744989911737595303251196638934

CO_1057802564059037078598505

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

Bi2Hg4I4

BiHg2I2

A2B2C

[ 80, 80, 80, 80, 83, 83, 53, 53, 53, 53 ]

[ "Bi", "Hg", "I" ]

[ 0.2, 0.4, 0.4 ]

3

10

[ [ 7.077832082071056, 0, -2.1811817659253703 ], [ -2.8443589426149294, 6.986177913173974, -0.34199788778022794 ], [ 0, 0, 8.55253025 ] ]

[ [ 0.5751072982324889, 0.4799121383800878, 7.4142490445513 ], [ 0.30966429944154117, 5.928759106267249, 4.2634038270277 ], [ 4.370516378775905, 3.690773828939568, 0.9096736058376016 ], [ 2.8634816925172917, 1.7724672503345589, 6.144233449165471 ], [ -0.6341570027914013, 4.8557891371875765, 1.534388555040612 ], [ 0.17265971730498347, 0.21161398373764667, 1.6730119464179936 ], [ 2.381787295056783, 2.4516531973718, 2.496149494137189 ], [ 5.545658771213553, 3.4447775103257943, 5.364445781911976 ], [ 1.972320547487406, 5.45957585089376, -1.3362612312542592 ], [ 3.344165921394819, 6.788285341752034, 2.475388087378802 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4168933668604134965932371335181216908815900391486228267302210871309524171331413455901397995174181109215683105473152307727302985356416904187871803811348253

1

VASP

PBE

null

{"alex_mp_file_key": "508051", "alex_mp_id": "alex<agm002088170>", "alex_mp_split": "test", "chemical_system": "Bi-Hg-I", "dft_bulk_modulus": NaN, "dft_mag_density": -4.775466398300236e-05, "hhi_score": 4300.874047220241, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.815831661224365, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P1", "hash": "9850439656524544727418487624712531153864006887299553203545851538100179159222177788093104346942984180836662066301314098868170290161845333285873056793481668", "id": "MD_9850439656524544727418487"}

MD_9850439656524544727418487

2025-07-10T12:21:13

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PO_4526790727029870399163603

null

[ "alex_mp_test_agm002088170" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10589575522464594691773371237313484430679559750561673955312110802610074147537303959573561466757075746079205735320414576169291792725158445769446487051528950

CO_1058957552246459469177337

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

HInNb2Zr

A2BCD

[ 40, 41, 41, 49, 1 ]

[ "H", "In", "Nb", "Zr" ]

[ 0.2, 0.2, 0.4, 0.2 ]

4

5

[ [ 4.18580561, 0, 2.563066721069767e-16 ], [ -2.563066721069767e-16, 4.18580561, 2.563066721069767e-16 ], [ 0, 0, 4.68876466 ] ]

[ [ 0, 0, 2.34438233 ], [ -1.2815333605348835e-16, 2.092902805, 1.2815333605348835e-16 ], [ 2.092902805, 0, 1.2815333605348835e-16 ], [ 2.092902805, 2.092902805, 2.3443823300000006 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4333905243430672186260332461323889356116785847291464822558226818849045767240275821279509334270813896656236256194602620020354952738697605650847662212892503

1

VASP

PBE

null

{"alex_mp_file_key": "561559", "alex_mp_id": "alex<agm001614471>", "alex_mp_split": "test", "chemical_system": "H-In-Nb-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": -6.938383647545928e-08, "hhi_score": 5364.157597575183, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 146.22059631347656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1247531717529440261041255216235236090534132429010706471528642311192369237373128775300046974041526622910303862315918687359042798609605442723169962335516734", "id": "MD_1247531717529440261041255"}

MD_1247531717529440261041255

2025-07-10T12:21:12

11268231918883361181530325779720463404192674694096895191189113968829111191814010710127326077531424033362710651810312501974895906219842604794870600472530487

PO_1126823191888336118153032

null

[ "alex_mp_test_agm001614471" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10623076261497702409295286071498774757290506913880075302588895091203320469595533902700675917357012492904920251850564773250929895672866034081575517638123505

CO_1062307626149770240929528

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

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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

Ga4LiNiRu2

A4B2CD

[ 3, 31, 31, 31, 31, 28, 44, 44 ]

[ "Ga", "Li", "Ni", "Ru" ]

[ 0.5, 0.125, 0.125, 0.25 ]

4

8

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "256353", "alex_mp_id": "alex<agm004791583>", "alex_mp_split": "test", "chemical_system": "Ga-Li-Ni-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 8.504786183677062e-07, "hhi_score": 4141.844276509403, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 143.82891845703125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "12817659678706995124941779341655923357213009246261677539960728043666236399996704556488988199181111469201898644513866858080011572002541399218124790137885047", "id": "MD_1281765967870699512494177"}

MD_1281765967870699512494177

2025-07-10T12:21:12

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PO_1130624980029414878308524

null

[ "alex_mp_test_agm004791583" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10628162940248308145331655102526351349303987116218091201348924120189365459151447361039895169032349571914706040169995743600170566811654507921573114473886981

CO_1062816294024830814533165

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

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

AlGaHo2

A2BC

[ 67, 67, 13, 31 ]

[ "Al", "Ga", "Ho" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 3.56783105, 0, 2.1846664376405202e-16 ], [ -3.098372928451358e-16, 5.06002699, 3.098372928451358e-16 ], [ 0, 0, 5.06002699 ] ]

[ [ -1.549186464225679e-16, 2.530013495, 1.549186464225679e-16 ], [ 0, 0, 2.530013495 ], [ 1.783915525, 0, 1.0923332188202601e-16 ], [ 1.7839155249999998, 2.530013495, 2.5300134950000004 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "130949", "alex_mp_id": "alex<agm001197028>", "alex_mp_split": "test", "chemical_system": "Al-Ga-Ho", "dft_bulk_modulus": NaN, "dft_mag_density": 1.2990653382046146e-05, "hhi_score": 2771.026051585918, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 66.4795913696289, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "2305290288829290788257786751792134619747674633002381474657925127481859558283446822632673354124343982439700848222697122486192552941303508806851312879416549", "id": "MD_2305290288829290788257786"}

MD_2305290288829290788257786

2025-07-10T12:21:12

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PO_4465062316211882467459691

null

[ "alex_mp_test_agm001197028" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10636375655567516109086332311216877767731336732757358770697228462993894270194609950318417838449207487532166398287073329299457189520810439912362159341142507

CO_1063637565556751610908633

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

Nd4Pt4Tl2

Nd2Pt2Tl

A2B2C

[ 60, 60, 60, 60, 81, 81, 78, 78, 78, 78 ]

[ "Nd", "Pt", "Tl" ]

[ 0.4, 0.4, 0.2 ]

3

10

[ [ 3.82039258, 0, 2.339315772291649e-16 ], [ -4.904459610674216e-16, 8.00959038, 4.904459610674216e-16 ], [ 0, 0, 8.00959038 ] ]

[ [ 1.9101962899999998, 5.381044498769769, 6.633341071230232 ], [ 1.9101962899999996, 6.633341071230232, 2.6285458812302323 ], [ 1.9101962899999998, 2.628545881230232, 1.3762493087697687 ], [ 1.91019629, 1.3762493087697685, 5.381044498769769 ], [ -2.452229805337108e-16, 4.00479519, 4.00479519 ], [ 0, 0, 0 ], [ -3.0661473517533094e-16, 5.007398629364941, 1.002603439364941 ], [ -4.290542064258015e-16, 7.00698694063506, 5.007398629364942 ], [ -6.13917546416201e-17, 1.0026034393649408, 3.0021917506350597 ], [ -1.8383122589209072e-16, 3.0021917506350597, 7.00698694063506 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "261573", "alex_mp_id": "alex<agm002225843>", "alex_mp_split": "test", "chemical_system": "Nd-Pt-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001747284785875, "hhi_score": 6538.040608342611, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 86.43623352050781, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "6445606982931541841247054211910424329971074172941226478446241966316942035181460530338240361572354555979742113013246031383009388958699367141432284670664842", "id": "MD_6445606982931541841247054"}

MD_6445606982931541841247054

2025-07-10T12:21:12

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PO_7288342480237448614992151

null

[ "alex_mp_test_agm002225843" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10641809839160959111777251359207714182543901338173098996101927600724384752121725776126320994414988987359656420326612908653849945035466936435882487229538581

CO_1064180983916095911177725

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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647,769

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4,260

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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

NbRb3Se8Sm3

A8B3C3D

[ 37, 37, 37, 62, 62, 62, 41, 34, 34, 34, 34, 34, 34, 34, 34 ]

[ "Nb", "Rb", "Se", "Sm" ]

[ 0.06666666666666667, 0.2, 0.5333333333333333, 0.2 ]

4

15

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "299097", "alex_mp_id": "alex<agm004688490>", "alex_mp_split": "test", "chemical_system": "Nb-Rb-Se-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0020299133679496, "hhi_score": 3459.703300212089, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 24.0450439453125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11671325722071819095526515675751261611685034032690849425987505488914956543321978114773534225302672411503703603977920473169472142141015386608785175273135736", "id": "MD_1167132572207181909552651"}

MD_1167132572207181909552651

2025-07-10T12:21:12

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PO_5498054133635793075160654

null

[ "alex_mp_test_agm004688490" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

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CO_1064438098734352679908943

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

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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

Cd2Ga4Sn4

CdGa2Sn2

A2B2C

[ 48, 48, 31, 31, 31, 31, 50, 50, 50, 50 ]

[ "Cd", "Ga", "Sn" ]

[ 0.2, 0.4, 0.4 ]

3

10

[ [ 4.24687008, 0, 2.6004579249333316e-16 ], [ -4.583878839872175e-16, 7.48604225, 4.583878839872175e-16 ], [ 0, 0, 7.48604225 ] ]

[ [ 0, 0, 0 ], [ -2.2919394199360875e-16, 3.743021125, 3.7430211250000003 ], [ -4.008830643505961e-16, 6.546917276552007, 2.8038961515520078 ], [ -2.8669876163023015e-16, 4.682146098447992, 6.546917276552007 ], [ -5.750481963662135e-17, 0.9391249734479924, 4.682146098447992 ], [ -1.716891223569874e-16, 2.8038961515520073, 0.9391249734479926 ], [ 2.1234350399999995, 5.10788383406225, 1.3648627090622505 ], [ 2.1234350399999995, 6.12117954093775, 5.10788383406225 ], [ 2.12343504, 2.37815841593775, 6.12117954093775 ], [ 2.12343504, 1.36486270906225, 2.37815841593775 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "341027", "alex_mp_id": "alex<agm002977758>", "alex_mp_split": "test", "chemical_system": "Cd-Ga-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.000124303083535, "hhi_score": 1616.57649961065, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.71235275268555, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "7067583138774658197623413000876334877231324393303780102707155552153848021924072288747217993453875354422655966206759283905785741757530186259770634578755896", "id": "MD_7067583138774658197623413"}

MD_7067583138774658197623413

2025-07-10T12:21:12

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PO_1092116556060093171908542

null

[ "alex_mp_test_agm002977758" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

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CO_1064840348663704886653678

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

[ 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

Ir4Sm2Sn3Zn

A4B3C2D

[ 62, 62, 30, 50, 50, 50, 77, 77, 77, 77 ]

[ "Ir", "Sm", "Sn", "Zn" ]

[ 0.4, 0.2, 0.3, 0.1 ]

4

10

[ [ 4.33544199, 0, 2.654692577971265e-16 ], [ -2.654692577971265e-16, 4.33544199, 2.654692577971265e-16 ], [ 0, 0, 11.17857299 ] ]

[ [ 2.167720995, 0, 2.8227915650031994 ], [ -1.3273462889856326e-16, 2.167720995, 8.3557814249968 ], [ 2.167720995, 2.167720995, 5.589286495 ], [ 0, 0, 5.589286495 ], [ 2.167720995, 0, 9.682764672850473 ], [ -1.3273462889856326e-16, 2.167720995, 1.495808317149527 ], [ 2.167720995, 2.167720995, 2.654692577971265e-16 ], [ 0, 0, 0 ], [ 2.167720995, 0, 7.095592051115786 ], [ -1.3273462889856326e-16, 2.167720995, 4.082980938884214 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "606146", "alex_mp_id": "alex<agm004526722>", "alex_mp_split": "test", "chemical_system": "Ir-Sm-Sn-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002926457259241, "hhi_score": 5782.884958826446, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 119.99623107910156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "7483731442162422748218916268487675835607575564493506610947981827158209996879026233960514188637828689124720179682358090113884756401064593311506698286064030", "id": "MD_7483731442162422748218916"}

MD_7483731442162422748218916

2025-07-10T12:21:12

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PO_1157108379205991396668758

null

[ "alex_mp_test_agm004526722" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

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CO_1065713605687122283271557

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

As2Dy6Ru

A6B2C

[ 66, 66, 66, 66, 66, 66, 33, 33, 44 ]

[ "As", "Dy", "Ru" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 4.09220457, 0, 2.5057526140533355e-16 ], [ -4.2141292607318353e-16, 6.8821953622315855, 3.973437345000001 ], [ 4.2141292607318353e-16, -6.8821953622315855, 3.9734373449999985 ] ]

[ [ 2.046102285, 2.811880582172118, 6.323434678953847 ], [ 2.046102285, -1.8072940052940538e-16, 3.246880022092308 ], [ 2.046102284999999, 4.0703147800594675, 2.349997333953847 ], [ -3.176833901307891e-16, 5.18816348276046, 4.951487106628463 ], [ 9.558969582879632e-33, 1.6804732810870453e-16, 5.990775166743076 ], [ 4.09220457, 1.6940318794711253, 0.9780497616284624 ], [ 4.09220457, 2.294065120743862, 3.9734373450000002 ], [ 4.09220457, -2.2940651207438623, 3.973437345 ], [ 2.046102285, 0, 7.94687469 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11614318525729665245988298284273464305885352307265379611280618262834060684022895683812586427141708830816922784772489152871953463806604504290745360400132001

1

VASP

PBE

null

{"alex_mp_file_key": "476831", "alex_mp_id": "alex<agm002253303>", "alex_mp_split": "test", "chemical_system": "As-Dy-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0013465379582055, "hhi_score": 3613.9857210118953, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 78.14038848876953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "8154125616648196137748460961142132143422211969230292775850341251622607456396983882378223911518750499430898094311929518328450256440119018951700404209983251", "id": "MD_8154125616648196137748460"}

MD_8154125616648196137748460

2025-07-10T12:21:12

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PO_7576342891192209097649278

null

[ "alex_mp_test_agm002253303" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10677724124556368725111844080357523629590108836770858099376257158033315664539015406541828201232696959891531033396373240986166877458101584413141651202597609

CO_1067772412455636872511184

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

Ba2PtRh

A2BC

[ 56, 56, 78, 45 ]

[ "Ba", "Pt", "Rh" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 4.78886512, 0, 2.9323341703782026e-16 ], [ -2.7278674056070506e-16, 4.454945552474882, -1.9573896092150196 ], [ 0, 0, 6.04833955 ] ]

[ [ -2.6659855698388104e-16, 4.353884845320256, 3.8609396108125487 ], [ 2.39443256, 1.1874522385271558, 2.7025968312381843 ], [ -1.8220181475747364e-16, 2.9755814473908666, 0.7239725564283932 ], [ 2.39443256, 2.6174255205567265, -0.09117694029089898 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9807455576077919468242610345387102512524417364794507343854596371362300358298250984349777070587043244653132673115603944053701076038700992626658237968120960

1

VASP

PBE

null

{"alex_mp_file_key": "398593", "alex_mp_id": "alex<agm003172385>", "alex_mp_split": "test", "chemical_system": "Ba-Pt-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 2.798752044073297e-05, "hhi_score": 5640.878836483781, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 41.17524337768555, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "7373035306320553175317715469485208568034503899270676849769560875830183274545361774516823830945274137309587411577568674857676231802566604060234718280463418", "id": "MD_7373035306320553175317715"}

MD_7373035306320553175317715

2025-07-10T12:21:09

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PO_1295794805797220562610932

null

[ "alex_mp_test_agm003172385" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10694681138087318478248032986414301755473111919525120754322429436073983905457826021945012145800496558390878288952858808359485736686532671944901562606674835

CO_1069468113808731847824803

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

Al4LiNd2Pd3

A4B3C2D

[ 3, 60, 60, 13, 13, 13, 13, 46, 46, 46 ]

[ "Al", "Li", "Nd", "Pd" ]

[ 0.4, 0.1, 0.2, 0.3 ]

4

10

[ [ 4.25256373, 0, 2.603944280057315e-16 ], [ -2.603944280057315e-16, 4.25256373, 2.603944280057315e-16 ], [ 0, 0, 10.83211789 ] ]

[ [ 2.126281865, 2.126281865, 5.416058945 ], [ 2.126281865, 0, 2.6091389520773918 ], [ -1.3019721400286575e-16, 2.126281865, 8.222978937922607 ], [ 2.126281865, 2.126281865, 2.603944280057315e-16 ], [ 0, 0, 0 ], [ 2.126281865, 0, 6.872627298979469 ], [ -1.3019721400286575e-16, 2.126281865, 3.9594905910205305 ], [ 0, 0, 5.416058945 ], [ 2.126281865, 0, 9.40113878971797 ], [ -1.3019721400286575e-16, 2.126281865, 1.430979100282028 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1180965812144152329959779179323846716422237318722664209166440447168135877380946451344055305702451425715596533986443236135446560779429955026379527646166522

1

VASP

PBE

null

{"alex_mp_file_key": "312388", "alex_mp_id": "alex<agm004536480>", "alex_mp_split": "test", "chemical_system": "Al-Li-Nd-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -1.2869385376448149e-06, "hhi_score": 4961.809311367586, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.59741973876953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "12108166023724312123808930460969941692744420568358256759670034739229419518400183352731263265601387789975157980807441936143292690717192324125860396087668148", "id": "MD_1210816602372431212380893"}

MD_1210816602372431212380893

2025-07-10T12:21:09

11806239377504776248452972446793198800783002940409262452317176419727659371371830142417858633609914341962626120595689618772161374544387906536492254658158782

PO_1180623937750477624845297

null

[ "alex_mp_test_agm004536480" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10708007283276457138294333784102954960474585417982344320279170112881576848194434340700926757428183292264322474202437622755027676676759896355636401262180966

CO_1070800728327645713829433

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

BeHoNiSi2

A2BCD

[ 67, 4, 14, 14, 28 ]

[ "Be", "Ho", "Ni", "Si" ]

[ 0.2, 0.2, 0.2, 0.4 ]

4

5

[ [ 0.4890476364766401, -3.5833707153386603, 1.32991883910668 ], [ 3.616588623867814, 0, -1.32991883910668 ], [ -0.4890476364766401, 3.5833707153386603, 4.25252610089332 ] ]

[ [ 0, 0, 0 ], [ 1.0264090650861137, -0.8958426788346652, 2.79122247 ], [ 2.436935364522291, -1.3515841873326169, 1.0445704687263118 ], [ 1.1796532593455233, 1.3515841873326173, 3.2079556321670086 ], [ 2.5901795587817005, 0.8958426788346651, 1.4613036308933198 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "438192", "alex_mp_id": "alex<agm005018722>", "alex_mp_split": "test", "chemical_system": "Be-Ho-Ni-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 8.15523934779432e-08, "hhi_score": 2394.485087478969, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 128.18296813964844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "13253822401607437146488373336825836934099298416707969031705799880028457136790843541146100557123404551874951841692608128160145566711928836344983668477157386", "id": "MD_1325382240160743714648837"}

MD_1325382240160743714648837

2025-07-10T12:21:13

9962853741599166194205657731573225013184441098523007409193107297025969099488645397214262173149598951854219732351674280237229935625761940853359184732373931

PO_9962853741599166194205657

null

[ "alex_mp_test_agm005018722" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10714795887054445619238794765909675263630753730558912014883269019351317900216969003551886262677107720556801790163172533419082865359119267987716121647102495

CO_1071479588705444561923879

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

Pb4Pr3Se8

A8B4C3

[ 59, 59, 59, 82, 82, 82, 82, 34, 34, 34, 34, 34, 34, 34, 34 ]

[ "Pb", "Pr", "Se" ]

[ 0.26666666666666666, 0.2, 0.5333333333333333 ]

3

15

[ [ 7.498215070223301, 0, -4.28794299760212 ], [ -4.952455944460677, 7.080807720240204, -0.019338681750016067 ], [ 0, 0, 8.640893 ] ]

[ [ 0, 0, 4.3204465 ], [ -2.4762279722303386, 3.540403860120102, -0.009669340875008033 ], [ 1.2728795628813119, 3.540403860120102, 2.166805660323932 ], [ 3.7491075351116505, 0, -2.14397149880106 ], [ 3.7491075351116505, 0, 2.17647500119894 ], [ 0, 0, 0 ], [ 1.2728795628813119, 3.540403860120102, -2.153640839676068 ], [ 3.765371716738449, 5.272720282513394, 2.1578269067330873 ], [ -3.6995623935950133, 5.289474606508717, 2.1715638814930176 ], [ 0.05186626674411384, 5.2627111359523715, 4.273255219924268 ], [ 0.04737225147100478, 5.292581310895973, 0.023792706041589732 ], [ 2.4983868742916187, 1.7882264093442315, 4.309818614606274 ], [ 2.4938928590185108, 1.818096584287833, 0.06035610072359553 ], [ -1.2528935508656638, 1.7913331137314867, 6.449990436756966 ], [ -1.2196125909758257, 1.8080874377268104, 2.1757844139147773 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "167062", "alex_mp_id": "alex<agm003384308>", "alex_mp_split": "test", "chemical_system": "Pb-Pr-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 5.281461186019325e-07, "hhi_score": 2125.354118099698, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 42.38611602783203, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "6002900398615272447854532854895687557808345597498893221995707557565671924077747624366921453928265249895966634888696630124506319263568333152703108232494796", "id": "MD_6002900398615272447854532"}

MD_6002900398615272447854532

2025-07-10T12:21:13

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PO_8095046051380077659487351

null

[ "alex_mp_test_agm003384308" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10722226612602444963672653283154569406976162614323868911225731832778246192321599892489957019239943165674290356252015185946217754466793007802508842310887956

CO_1072222661260244496367265

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

Fe4Hf2P4

Fe2HfP2

A2B2C

[ 72, 72, 26, 26, 26, 26, 15, 15, 15, 15 ]

[ "Fe", "Hf", "P" ]

[ 0.4, 0.2, 0.4 ]

3

10

[ [ 3.78072334, 0, 2.3150253683963453e-16 ], [ -2.4090892732554267e-16, 3.9343413544749857, -0.29740192373762164 ], [ 0, 0, 8.59577368 ] ]

[ [ 2.8355425050000003, 2.826679715488914, 2.021649994051517 ], [ 0.9451808349999999, 1.1076616389860718, 6.276721762210862 ], [ 2.8355425050000003, 3.2450943218720347, 7.527080140962562 ], [ 0.945180835, 0.6892470326029511, 0.7712916152998167 ], [ 2.8355425050000003, 0.9853282124953652, 4.219860575499135 ], [ 0.9451808349999998, 2.9490131419796204, 4.078511180763245 ], [ 2.8355425050000003, 3.03706602275417, 5.28518358997374 ], [ 0.945180835, 0.897275331720816, 3.0131881662886397 ], [ 2.8355425050000003, 1.2878564401917034, 8.451613638045755 ], [ 0.9451808349999999, 2.6464849142832825, -0.15324188178337642 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4514831945955394549546910966325002548097218838369979271935076720277086780999259979281315728838931428463599110022174758695931439590432993721384293218144173

1

VASP

PBE

null

{"alex_mp_file_key": "49014", "alex_mp_id": "alex<agm003399904>", "alex_mp_split": "test", "chemical_system": "Fe-Hf-P", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0012341851571533, "hhi_score": 2659.1854046603867, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 198.29771423339844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "374110997463365365501533389009963575418487367912778249231311138900357064764141324736707648617098088323063892282271014478544622677075263478186165000962204", "id": "MD_3741109974633653655015333"}

MD_3741109974633653655015333

2025-07-10T12:21:10

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PO_9456206598274237980899618

null

[ "alex_mp_test_agm003399904" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10757071479224660480057424701435956252075880773579562640920732610423585020535338370279950052463388646276653814899397271894142692791420046393924974561559853

CO_1075707147922466048005742

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 ] ]

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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

AgF6GaK2

A6B2CD

[ 19, 19, 31, 47, 9, 9, 9, 9, 9, 9 ]

[ "Ag", "F", "Ga", "K" ]

[ 0.1, 0.6, 0.1, 0.2 ]

4

10

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[ [ 4.440892098500626e-16, 3.7602918269559438, 1.0322127375062004e-16 ], [ 6.661338147750939e-16, 11.28087548086783, 1.1102230246251565e-15 ], [ 0, 0, 0 ], [ 6.661338147750939e-16, 7.5205836539118875, 5.473104836006827e-16 ], [ -0.98679902990769, 8.916128225343956, 1.7091860566597996 ], [ -1.9735980598153804, 6.125039082479818, -2.7781479664099595e-16 ], [ 0.9867990299076899, 6.125039082479817, -1.7091860566598003 ], [ 0.9867990299076899, 6.125039082479817, 1.7091860566597994 ], [ -0.9867990299076902, 8.916128225343956, -1.7091860566597996 ], [ 1.9735980598153808, 8.916128225343956, -1.896774993447535e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

2.243

unknown

null

{"alex_mp_file_key": "54482", "alex_mp_id": "mp-1112284", "alex_mp_split": "test", "chemical_system": "Ag-F-Ga-K", "dft_bulk_modulus": NaN, "dft_mag_density": -1.5208857590672894e-07, "hhi_score": 2751.62320539403, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.854881286621097, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "3923930553683001346538930287688200787967628942289044560458968588507926554481034723875574360477319775565504313584758796747863508583671327478258257018973101", "id": "MD_3923930553683001346538930"}

MD_3923930553683001346538930

2025-07-10T12:21:13

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PO_8713987663701174568508184

null

[ "alex_mp_test_mp-1112284" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10757654695418165772100679681211054553464147678719061553577738707296513684716047232627835207477331064494356724668130660985666103189922281382997653491569810

CO_1075765469541816577210067

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

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

Ho3Rb4S8Sb

A8B4C3D

[ 37, 37, 37, 37, 67, 67, 67, 51, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Ho", "Rb", "S", "Sb" ]

[ 0.1875, 0.25, 0.5, 0.0625 ]

4

16

[ [ -2.6941617972565224, -6.756456131041118, -3.703323367803201 ], [ -7.273802804618752, 0, -3.703323367803201 ], [ 0, 0, -8.99500322 ] ]

[ [ 0, 0, 0 ], [ -4.983982300937637, -3.378228065520559, -12.6983265878032 ], [ -3.636901402309376, 0, -10.8466649039016 ], [ -8.620883703247014, -3.378228065520559, -14.549988271704802 ], [ -8.620883703247014, -3.378228065520559, -10.052486661704801 ], [ -3.636901402309376, 0, -6.3491632939016 ], [ 0, 0, -4.49750161 ], [ -4.983982300937637, -3.378228065520559, -8.2008249778032 ], [ -6.34207029784795, -1.8105578859231166, -10.072923445053371 ], [ -4.030837682636913, -5.220375762084359, -10.07292344505337 ], [ -2.2962717603853333, -1.5564520976602672, -4.484830602334033 ], [ -2.6711602305255786, -1.8105578859231166, -8.203946872745606 ], [ -7.296804371349694, -4.945898245118001, -8.197703082860794 ], [ -7.67169284148994, -5.20000403338085, -11.916819353272368 ], [ -5.93712691923836, -1.5360803689567595, -6.32872651055303 ], [ -3.6258943040273235, -4.945898245118001, -6.328726510553028 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "239852", "alex_mp_id": "alex<agm004726859>", "alex_mp_split": "test", "chemical_system": "Ho-Rb-S-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 3502.7043394395, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.08761215209961, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8554562001263533144970841985582605705114911171172751527385939037389136208389307679496679132883611648882110326477932279444984232710329892385877507003049466", "id": "MD_8554562001263533144970841"}

MD_8554562001263533144970841

2025-07-10T12:21:09

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PO_9477440197924057347507032

null

[ "alex_mp_test_agm004726859" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10788713420111561686150088596478748115418754593185619371750210952570387921615068474184501551251012304031491724844446762795097153369454544370898560591401917

CO_1078871342011156168615008

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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null

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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

Cu4In12Nd4

CuIn3Nd

A3BC

[ 60, 60, 60, 60, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 29, 29, 29, 29 ]

[ "Cu", "In", "Nd" ]

[ 0.2, 0.6, 0.2 ]

3

20

[ [ 4.49458667, 0, 2.7521405894529307e-16 ], [ -5.553494173867125e-16, 9.06954426, 5.553494173867125e-16 ], [ 0, 0, 11.51472366 ] ]

[ [ 3.3709400025000003, 2.854609851902483, 5.812710112805469 ], [ 1.1236466675, 1.6801622780975174, 0.05534828280546857 ], [ 3.3709400025, 7.389381981902483, 11.459375377194531 ], [ 1.1236466674999996, 6.214934408097518, 5.702013547194532 ], [ 1.1236466675, 0.5890594626607069, 6.7526010436142805 ], [ 3.3709400025, 8.480484797339294, 4.76212261638572 ], [ 1.1236466674999999, 5.123831592660708, 10.51948444638572 ], [ 3.3709400025, 3.9457126673392935, 0.9952392136142812 ], [ 1.1236466674999996, 8.030723285927174, 2.2992531115946044 ], [ 3.3709400025, 5.5735931040728275, 8.056614941594603 ], [ 1.1236466674999999, 3.4959511559271728, 3.4581087184053962 ], [ 3.3709400025000003, 1.2399080071513842, 2.4198766356200636 ], [ 1.1236466674999996, 7.8296362528486165, 9.094847024379936 ], [ 3.3709400025, 5.7746801371513845, 3.337485194379937 ], [ 3.3709400025000003, 1.0388209740728274, 9.215470548405397 ], [ 1.1236466674999999, 3.294864122848616, 8.177238465620064 ], [ 1.1236466674999996, 5.466229925118127, 1.6483832415658677 ], [ 1.1236466675, 0.9314577951181272, 4.108978588434132 ], [ 3.3709400025, 8.138086464881873, 7.4057450715658675 ], [ 3.3709400025000003, 3.603314334881873, 9.866340418434133 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "100772", "alex_mp_id": "alex<agm003725389>", "alex_mp_split": "test", "chemical_system": "Cu-In-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 9.825803806575426e-05, "hhi_score": 2229.778249390665, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.61445617675781, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "12149267354877045062085715486992023262001945515699363013557384899598586490348852524549508877091534920671712576109158934703790181030057321111065362904963572", "id": "MD_1214926735487704506208571"}

MD_1214926735487704506208571

2025-07-10T12:21:11

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PO_1247063078514500300995809

null

[ "alex_mp_test_agm003725389" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10789177758357942734803960598386484164151112060954300158896272759459509192603431722617853610850128951190050920113377043423933878128841666453403731439136028

CO_1078917775835794273480396

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

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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

MgPd2Sc

A2BC

[ 12, 21, 46, 46 ]

[ "Mg", "Pd", "Sc" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 1.3308535003285893, 3.7642221393927944, 2.3051058800000006 ], [ 1.3308535003285893, 3.7642221393927944, -2.3051058799999997 ], [ -2.661707000657178, 3.7642221393927944, 0 ] ]

[ [ 4.440892098500626e-16, 5.6463332090891925, -6.774711458490395e-17 ], [ 0, 0, 0 ], [ -3.6897307446208186e-16, 2.823166604544597, -3.3873557292451974e-17 ], [ 4.440892098500626e-16, 8.469499813633787, 2.99193350095095e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "192188", "alex_mp_id": "mp-977566", "alex_mp_split": "test", "chemical_system": "Mg-Pd-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": -3.752399059874062e-05, "hhi_score": 6796.057802181086, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 97.79512786865234, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "8798751147464180352865909338366966761020131841582364554690577893380763337177113199387106381960786433939117842169987728818042091639169026741901622997421192", "id": "MD_8798751147464180352865909"}

MD_8798751147464180352865909

2025-07-10T12:21:11

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PO_1251081721015398422509345

null

[ "alex_mp_test_mp-977566" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10804173216880682518513741863877271183452923296298126057723009248400330551106614244811364619460355335048465714789682994647490476215467072988725646162798740

CO_1080417321688068251851374

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

[ 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

AlCrS6Sc2

A6B2CD

[ 21, 21, 13, 24, 16, 16, 16, 16, 16, 16 ]

[ "Al", "Cr", "S", "Sc" ]

[ 0.1, 0.1, 0.6, 0.2 ]

4

10

[ [ -1.9880208533875372, -5.1821647070343, -2.9560774483070036 ], [ -5.550410612228216, 0, -2.9560774483070036 ], [ 0, 0, -6.68883894 ] ]

[ [ -3.8696687243813663, -2.6601370302125, -6.11188367621502 ], [ -0.13044343501040753, -0.08967108983593326, -6.443914766805344 ], [ -2.406593210216807, -1.6543709994656335, -2.170154720989244 ], [ -6.213619378342458, -4.271445484682208, -8.399657814629128 ], [ -5.175816476237963, -4.856528670320031, -6.234719510313601 ], [ -2.362269413694944, -3.0929339108272944, -4.0905769172465245 ], [ -5.622754194063685, -1.0977299693574263, -5.096589460501334 ], [ -2.6435489439628554, -0.4687374730105492, -6.65105589625116 ], [ -4.809135304628119, -2.3002705672774466, -8.47497637439872 ], [ -1.9084894379198485, -3.666169372403661, -7.430209567114281 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "536880", "alex_mp_id": "alex<agm004959705>", "alex_mp_split": "test", "chemical_system": "Al-Cr-S-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0155799426233083, "hhi_score": 2317.2054967510903, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.74616241455078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3", "hash": "3581494381939350225776750402269885110511162662440821503787712053546067534341576366618257574702197838474513942989145826501063774296752519465103718086358668", "id": "MD_3581494381939350225776750"}

MD_3581494381939350225776750

2025-07-10T12:21:10

4397670376115240722701152396217645487987556903432416560139868963222872649193005096525832249361104441425183274338856627030125413629788906100156136209048634

PO_4397670376115240722701152

null

[ "alex_mp_test_agm004959705" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10808852220216380165972111451102466891472996520459911976344403009942066982488120242003659199412249534087159469015764020324741873169777556027026533528144765

CO_1080885222021638016597211

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

Dy2Na3NdO6

A6B3C2D

[ 11, 11, 11, 60, 66, 66, 8, 8, 8, 8, 8, 8 ]

[ "Dy", "Na", "Nd", "O" ]

[ 0.16666666666666666, 0.25, 0.08333333333333333, 0.5 ]

4

12

[ [ -5.867043580657361, 0, -1.0016383551469186 ], [ -1.5462471014658876, -4.991917658420278, -3.0153405912224573 ], [ -1.5462471014658876, -4.991917658420278, 3.020859928777543 ] ]

[ [ -4.214611573498067, -4.135881454239965, 0.9668958120993182 ], [ -4.744926210091069, -5.84795386260059, -1.96301482969115 ], [ -5.2528924425275125, -7.487876487630418, 1.0123704555928552 ], [ 0, 0, 0 ], [ -6.897681535813912, -3.327320583434999, -1.000931674604435 ], [ -2.061856247775224, -6.656514733405556, 0.004812657012602125 ], [ -6.277655413426566, -5.343955329326094, -0.05744765368425001 ], [ -1.6750380365709114, -1.3644346635981177, -1.037993315078322 ], [ -2.6818823701625703, -4.639879987514463, -0.9386713639075819 ], [ -5.263333952483756, -2.069311058436396, 0.03741866588811048 ], [ -5.738252645552338, -3.62748299482216, -2.9789856312910534 ], [ -3.696203831105381, -7.9145242584041595, -1.0335376834799421 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "369689", "alex_mp_id": "alex<agm004625694>", "alex_mp_split": "test", "chemical_system": "Dy-Na-Nd-O", "dft_bulk_modulus": NaN, "dft_mag_density": 5.724402037555427e-06, "hhi_score": 2423.7060428596888, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 76.66036224365234, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3181438616075381410851227424903764042688038203014107927234360163341600449036043918809274375620353973307297915416270850076540646850296943767399052143729954", "id": "MD_3181438616075381410851227"}

MD_3181438616075381410851227

2025-07-10T12:21:10

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PO_1279110774067247609875285

null

[ "alex_mp_test_agm004625694" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10817296314218982502853443263668758622987139140584073514053000211705388548516774721977795173494428762524783478163026325761295698943868630485154908511981495

CO_1081729631421898250285344

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

CsF6Ge

A6BC

[ 55, 32, 9, 9, 9, 9, 9, 9 ]

[ "Cs", "F", "Ge" ]

[ 0.125, 0.75, 0.125 ]

3

8

[ [ -1.853038284081624, -4.753308008802929, -2.668383736231159 ], [ -5.101733813991301, 0, -2.668383736231159 ], [ 0, 0, -6.21124301 ] ]

[ [ -3.4773860490364625, -2.3766540044014643, -5.774005241231158 ], [ 0, 0, 0 ], [ -5.362115320154405, -1.738988513603014, -8.381798311403355 ], [ -3.5678366736644582, -4.364275796410297, -8.381798311403355 ], [ -0.5692099840761718, -0.38903221239263136, -1.6924440341311715 ], [ -3.386935424408467, -0.38903221239263136, -3.1662121710589632 ], [ -1.5926567779185208, -3.0143194951999144, -3.166212171058963 ], [ -6.3855621139967536, -4.364275796410297, -9.855566448331146 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "171519", "alex_mp_id": "alex<agm003762142>", "alex_mp_split": "test", "chemical_system": "Cs-F-Ge", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0066387699446186, "hhi_score": 3462.629520720498, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.05491828918457, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "1920865241341967783683905776381413320793403788778356287634245846498886656799345654987411532448124069649451389102296138359200856695217471877925799287759588", "id": "MD_1920865241341967783683905"}

MD_1920865241341967783683905

2025-07-10T12:21:13

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PO_6326054068911931239292956

null

[ "alex_mp_test_agm003762142" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10826034700470773291908012218391924554762923716669697860119510738481555358901768023165470059879128275839011082223008029960897614970038262969284866926339579

CO_1082603470047077329190801

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

Br8CsHg2Sn

A8B2CD

[ 55, 50, 80, 80, 35, 35, 35, 35, 35, 35, 35, 35 ]

[ "Br", "Cs", "Hg", "Sn" ]

[ 0.6666666666666666, 0.08333333333333333, 0.16666666666666666, 0.08333333333333333 ]

4

12

[ [ 6.891466717381395, 0, 0.8548837341825284 ], [ -0.31168084315933153, 7.41186940797795, 2.796326536290629 ], [ 0, 0, 10.03709492 ] ]

[ [ -0.15584042157966577, 3.705934703988975, 6.416710728145314 ], [ 0, 0, 0 ], [ 3.5148507385336147, 7.169001570101585, 6.1347128086988985 ], [ 3.0649351356884487, 0.24286783787636484, 7.553592381774257 ], [ 5.802757890053713, 0.22787725788003538, 8.279975080638062 ], [ 1.6824211127597921, 5.691005509171817, 11.655726211697816 ], [ 1.6187027867939854, 2.155223682926605, 9.455447889825052 ], [ 0.7770279841683492, 7.1839921500979145, 5.408330109835095 ], [ 4.897364761462271, 1.7208638988061329, 2.0325789787753408 ], [ 4.961083087428078, 5.256645725051346, 4.232857300648104 ], [ 3.203233435312395, 1.9701304776610988, 5.672341247538873 ], [ 3.3765524389096675, 5.441738930316851, 8.015963942934283 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1265758605958954807634414485330875637115251728052879905280660693986112158769228645936447501956887080400453129399892467835033012061322923649064978568693030

1

VASP

PBE

null

{"alex_mp_file_key": "392957", "alex_mp_id": "alex<agm004881093>", "alex_mp_split": "test", "chemical_system": "Br-Cs-Hg-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0019007873967368, "hhi_score": 5140.546744291664, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 4.90583610534668, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "6313511411144545079357944093230827272213461055699572205648750341759221743671203506010269648924658244446410747488259223051937575977295026253076926219570642", "id": "MD_6313511411144545079357944"}

MD_6313511411144545079357944

2025-07-10T12:21:11

12744641311701741949783166490259031422762440528603647186444175369201086444203940981491009239128629401738326557174755576961177956529092608661094562990016130

PO_1274464131170174194978316

null

[ "alex_mp_test_agm004881093" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10828992338052373637523280559223157556832073600014927215790261430496369157456783824067696372660563663444453398321479098743689537503912373823844363308591580

CO_1082899233805237363752328

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

Co4Pd2Ta4

Co2PdTa2

A2B2C

[ 73, 73, 73, 73, 27, 27, 27, 27, 46, 46 ]

[ "Co", "Pd", "Ta" ]

[ 0.4, 0.2, 0.4 ]

3

10

[ [ 3.01204092, 0, 1.8443431357894245e-16 ], [ -4.2366491117811177e-16, 6.91897307, 4.2366491117811177e-16 ], [ 0, 0, 6.91897307 ] ]

[ [ 1.5060204599999998, 4.630248389815274, 1.170761854815275 ], [ 1.5060204599999996, 5.7482112151847256, 4.630248389815274 ], [ 1.5060204599999998, 2.288724680184725, 5.7482112151847256 ], [ 1.50602046, 1.1707618548152745, 2.2887246801847256 ], [ -3.6841305003183483e-16, 6.016641700910636, 2.557155165910636 ], [ -2.670843167353328e-16, 4.361817904089364, 6.016641700910636 ], [ -5.525186114627694e-17, 0.9023313690893642, 4.3618179040893645 ], [ -1.5658059444277894e-16, 2.5571551659106357, 0.9023313690893643 ], [ 0, 0, 0 ], [ -2.1183245558905588e-16, 3.459486535, 3.459486535 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3305278811272073279902372202260672062222936816439052900046802592707478932530439752481989928709423479838803101848515644304985904793173722651270028574953523

1

VASP

PBE

null

{"alex_mp_file_key": "473910", "alex_mp_id": "alex<agm002970073>", "alex_mp_split": "test", "chemical_system": "Co-Pd-Ta", "dft_bulk_modulus": NaN, "dft_mag_density": -2.434237612224269e-07, "hhi_score": 4958.695690409543, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 206.65338134765625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "12971611568097681581728555464842363276677342288970523772735319089404651711460649787752008893829932367922621404229743123602697924930421119093647148659123814", "id": "MD_1297161156809768158172855"}

MD_1297161156809768158172855

2025-07-10T12:21:13

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PO_1067700385692432576719130

null

[ "alex_mp_test_agm002970073" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10843482936504658996475124217007520038532440192645524974600109394963430492606955513103020107881851672966911522538953890270143472817540919066728764404440156

CO_1084348293650465899647512

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

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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

Al2Br8CsTl

A8B2CD

[ 55, 13, 13, 81, 35, 35, 35, 35, 35, 35, 35, 35 ]

[ "Al", "Br", "Cs", "Tl" ]

[ 0.16666666666666666, 0.6666666666666666, 0.08333333333333333, 0.08333333333333333 ]

4

12

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[ [ -4.952376452087782, -3.07597460933245, -7.982484330216832 ], [ -2.433806679794684, -1.511663667634988, -4.117021740892599 ], [ -7.47094622438088, -4.640285551029912, -11.847946919541066 ], [ 0, 0, 0 ], [ -1.7070076983422382, -1.0602409547889278, -6.274007345207262 ], [ -6.651015398385723, -5.816857958439535, -5.618180537912551 ], [ -8.197745205833327, -5.091708263875972, -9.690961315226403 ], [ -7.444163134240988, -1.9315886465594525, -5.072307703090158 ], [ -2.4605897699345767, -4.220360572105448, -10.892660957343509 ], [ -3.8279449975252047, -3.383799384789325, -4.157743070062953 ], [ -6.076807906650359, -2.768149833875576, -11.807225590370711 ], [ -3.2537375057898412, -0.33509126022536556, -10.346788122521115 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4034258246810519243418670831141140217146425954435275685821285801733116128141574282817046728549814253199461206482968643700967131144030414867138883673050304

1

VASP

PBE

null

{"alex_mp_file_key": "65868", "alex_mp_id": "alex<agm004881435>", "alex_mp_split": "test", "chemical_system": "Al-Br-Cs-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -9.390241872489812e-05, "hhi_score": 6395.624902096777, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 4.213428020477295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "7476934215087648363340194671572889455072070234571214173282610205286470900347521761213187546369293579975749595306475770370660652531340424410482495976261213", "id": "MD_7476934215087648363340194"}

MD_7476934215087648363340194

2025-07-10T12:21:13

6351563564715392004714510402863816430493962752338582029420634853923479666345739412749510268856105939936342851179725341029128441553928313831788786681700329

PO_6351563564715392004714510

null

[ "alex_mp_test_agm004881435" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10861270339953351579375182722630049023958121110845551210973565774334725302736166389170811350441563552764281104723883495504784079257293279520532922900024826

CO_1086127033995335157937518

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

Cd2Ti4Zn4

CdTi2Zn2

A2B2C

[ 22, 22, 22, 22, 30, 30, 30, 30, 48, 48 ]

[ "Cd", "Ti", "Zn" ]

[ 0.2, 0.4, 0.4 ]

3

10

[ [ 3.22051562, 0, 1.9719970728185268e-16 ], [ -4.4245524872465924e-16, 7.22584257, 4.4245524872465924e-16 ], [ 0, 0, 7.22584257 ] ]

[ [ 1.6102578099999996, 5.991770037615257, 2.3788487526152577 ], [ 1.6102578099999998, 4.846993817384742, 5.991770037615258 ], [ 1.6102578099999998, 2.3788487526152573, 1.2340725323847432 ], [ 1.61025781, 1.234072532384743, 4.846993817384742 ], [ -3.8693251296374894e-16, 6.3190874827443535, 4.519676372255647 ], [ -2.7675036012323994e-16, 4.519676372255646, 0.9067550872556464 ], [ -1.6570488860141932e-16, 2.7061661977443543, 6.319087482744354 ], [ -5.55227357609103e-17, 0.9067550872556461, 2.7061661977443543 ], [ 0, 0, 0 ], [ -2.2122762436232962e-16, 3.612921285, 3.612921285 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3442169856793640030661386518556719670614433944947308908646644733374945606173496222496574027110146292207451180269003802687705603783882745545209619486495668

1

VASP

PBE

null

{"alex_mp_file_key": "374851", "alex_mp_id": "alex<agm002358580>", "alex_mp_split": "test", "chemical_system": "Cd-Ti-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -3.729360787499983e-06, "hhi_score": 1616.2911586220323, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 98.86779022216795, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "1823632739415777397726405879049009227778283463957780354882530135224701684744843882300317000776028247743661318420728841691843027317594447907206640950161595", "id": "MD_1823632739415777397726405"}

MD_1823632739415777397726405

2025-07-10T12:21:12

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PO_3213689099681941643213855

null

[ "alex_mp_test_agm002358580" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10861378848971154328207783659015232762104112912165857039402269629541629325635949026328297074413025932133042796095324229782616150842834618129033642412061012

CO_1086137884897115432820778

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

AgBr6Cs2Na

A6B2CD

[ 55, 55, 11, 47, 35, 35, 35, 35, 35, 35 ]

[ "Ag", "Br", "Cs", "Na" ]

[ 0.1, 0.6, 0.2, 0.1 ]

4

10

[ [ 2.304323388218606, 6.485634774640317, 3.956451110546007 ], [ 4.578507766845299, -6.485634774640317, 0.026044188706692034 ], [ 0, 0, -7.93894641 ] ]

[ [ 4.586042519243278, -1.6214086936600793, 0.013022094303022811 ], [ 2.296788635820628, 1.621408693660079, -3.969473205050323 ], [ 4.593577271641255, 3.2428173873201596, -1.0064704625278864e-10 ], [ 0, 0, 0 ], [ 5.7907513807120425, 1.5469735822023143, -2.0690413011855795 ], [ 3.396403162570468, 4.938661192438004, 2.0690413009842854 ], [ 2.20872936899385, 1.559243560063413, -3.961290501545697e-8 ], [ 4.674101786070056, -1.5592435600634131, -3.956451071134395 ], [ 1.100741715840724, -1.5592435600634125, -6.024043593461461 ], [ 3.477766051004575, -4.926391214576904, -1.8888586278318475 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "374906", "alex_mp_id": "alex<agm004470490>", "alex_mp_split": "test", "chemical_system": "Ag-Br-Cs-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003185116283021, "hhi_score": 5781.8086907065335, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.17497444152832, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "2069769549029891796289341161858257700816089788484008900898572702018326806801840767531905546832815718899431528580920423935910636759205726531501705521036979", "id": "MD_2069769549029891796289341"}

MD_2069769549029891796289341

2025-07-10T12:21:10

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PO_1138276336738894738627874

null

[ "alex_mp_test_agm004470490" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10862095814252394670444330570959285278322535016712769975863804800016627278441189737871315422322841941618811529897857759496042961051005247403084613637262092

CO_1086209581425239467044433

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

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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

H12Mg4Rh4

H3MgRh

A3BC

[ 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 45, 45, 45, 45 ]

[ "H", "Mg", "Rh" ]

[ 0.6, 0.2, 0.2 ]

3

20

[ [ 4.92756656, 0, 3.017264307644767e-16 ], [ -3.0274344237276905e-16, 4.94417562, 3.0274344237276905e-16 ], [ 0, 0, 7.01153819 ] ]

[ [ 2.45074617077388, 2.526537027267936, 1.7528845475000001 ], [ 4.9145294507738795, 4.889726402732064, 5.258653642500001 ], [ 2.47682038922612, 2.417638592732064, 5.2586536425 ], [ 0.013037109226119996, 0.054449217267936, 1.7528845475 ], [ 3.8431911351770607, 1.0891165526147988, 6.845500197814831 ], [ 1.3794078551770605, 1.3829712573852013, 3.339731102814831 ], [ 1.3794078551770605, 1.3829712573852013, 0.16603799218516935 ], [ 1.084375424822939, 3.855059067385201, 3.339731102814831 ], [ 1.084375424822939, 3.855059067385201, 0.1660379921851695 ], [ 3.548158704822939, 3.561204362614799, 3.6718070871851696 ], [ 3.548158704822939, 3.561204362614799, 6.845500197814831 ], [ 3.8431911351770607, 1.0891165526147988, 3.671807087185169 ], [ 4.654824863942019, 2.44540656626667, 1.7528845475000003 ], [ 2.191041583942019, 0.02668124373333, 5.2586536425 ], [ 0.2727416960579806, 2.49876905373333, 5.2586536425 ], [ 2.7365249760579804, 4.91749437626667, 1.7528845475000003 ], [ 2.46378328, 0, 1.5086321538223835e-16 ], [ -1.5137172118638452e-16, 2.47208781, 3.505769095 ], [ -1.5137172118638452e-16, 2.47208781, 1.5137172118638452e-16 ], [ 2.46378328, 0, 3.505769095 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "397823", "alex_mp_id": "alex<agm003068191>", "alex_mp_split": "test", "chemical_system": "H-Mg-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 2.247975287022711e-07, "hhi_score": 6567.040456566086, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 107.40586853027344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "8748771567326832606493313036401894261676564857473552342694121960904356666130976075779010858429538535736701616746432702480215372971695763757828676446211636", "id": "MD_8748771567326832606493313"}

MD_8748771567326832606493313

2025-07-10T12:21:11

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PO_2034620430861362540490421

null

[ "alex_mp_test_agm003068191" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10862790064741468259590525931390975718321571826982160059154683751216384847571739039803246427140021469558644024160211166666982966243982611678973384008680981

CO_1086279006474146825959052

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

InSc2Sm

A2BC

[ 62, 21, 21, 49 ]

[ "In", "Sc", "Sm" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 4.65392771, 0, 2.8497088367573354e-16 ], [ -2.8737644452450733e-16, 4.6932135, 2.8737644452450733e-16 ], [ 0, 0, 4.6932135 ] ]

[ [ 2.326963855, 2.34660675, 2.3466067500000003 ], [ -1.4368822226225367e-16, 2.34660675, 1.4368822226225367e-16 ], [ 0, 0, 2.34660675 ], [ 2.326963855, 0, 1.4248544183786677e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9028588649520865908862844787322539778937213708493945657195879892677704775165760559097043860420535186424712512079418976142622662364647888522061138378150169

1

VASP

PBE

null

{"alex_mp_file_key": "272910", "alex_mp_id": "alex<agm001222989>", "alex_mp_split": "test", "chemical_system": "In-Sc-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0137186904582601, "hhi_score": 3098.808058211209, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.96586990356445, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "8048435178637844294733560708601701356532970828979926233176984936019947365513559686824465265329600275529354021517600644604335761066518108917534870814907970", "id": "MD_8048435178637844294733560"}

MD_8048435178637844294733560

2025-07-10T12:21:11

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PO_5962814597460892401399577

null

[ "alex_mp_test_agm001222989" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10873996226104675800003098118798867889745774555865119502200879849176432431562921171618856669592568743383664810733247691314165805604063788421817070261444130

CO_1087399622610467580000309

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

[ 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

Hg2Na5Sr4

A5B4C2

[ 11, 11, 11, 11, 11, 38, 38, 38, 38, 80, 80 ]

[ "Hg", "Na", "Sr" ]

[ 0.18181818181818182, 0.45454545454545453, 0.36363636363636365 ]

3

11

[ [ 4.2922214, 0, 2.6282275993708854e-16 ], [ -5.5621596283554e-16, 9.083696021135225, -0.4562037817918989 ], [ 0, 0, 11.42579771 ] ]

[ [ -3.0715463024521167e-16, 5.016215784976774, 3.4430535234185307 ], [ -1.0463289401622569e-16, 1.7087848363965052, 1.707077714079086 ], [ -2.7810798141777e-16, 4.5418480105676124, -0.22810189089594946 ], [ -4.515830688193143e-16, 7.374911184738719, 9.262516214129015 ], [ -2.4906133259032837e-16, 4.067480236158451, 7.52654040478957 ], [ 2.1461106999999995, 7.220645046135785, 5.927606241519848 ], [ 2.1461107, 1.5036628080866035, 9.669719530892037 ], [ 2.1461107, 1.8630509749994395, 5.041987686688253 ], [ 2.1461106999999995, 7.580033213048622, 1.2998743973160636 ], [ -3.853380201914233e-17, 0.6293047439632564, 7.346675173333355 ], [ -5.176821608163977e-16, 8.454391277171968, 3.6229187548747457 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "186883", "alex_mp_id": "alex<agm003367832>", "alex_mp_split": "test", "chemical_system": "Hg-Na-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -4.987843468358484e-07, "hhi_score": 2714.6877544267822, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.40015983581543, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "8271049745296383508639244032112586752597736429012331141170969455650225237650243121094062304164540306241097207749071197622557127420813492624408092556158627", "id": "MD_8271049745296383508639244"}

MD_8271049745296383508639244

2025-07-10T12:21:09

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PO_1069436184047235042577885

null

[ "alex_mp_test_agm003367832" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:04

10874561686523863574366011398121015405565811664842365357290132429555004081344582777954130815344562235090280782413070948208991444802073831536754242378190744

CO_1087456168652386357436601

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

BiHg6Na8

A8B6C

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

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

[ 0.06666666666666667, 0.4, 0.5333333333333333 ]

3

15

[ [ -2.065101906469829, -7.335628965142612, -3.051357257533078 ], [ -7.62076755965858, 0, -3.051357257533078 ], [ 0, 0, -8.20895117 ] ]

[ [ -3.2937285925591593, -6.433854521379617, -8.116820531827688 ], [ -1.782588263088997, -3.0043033949285434, -8.23682637689414 ], [ -4.7844530856898375, -5.908606615528786, -4.7165819298877105 ], [ -6.445456121572165, -4.881489966833062, -9.52368948624452 ], [ -3.2404133445562437, -2.45413899830955, -4.787976198821637 ], [ -4.901416380438571, -1.427022349613826, -9.595083755178447 ], [ -7.903281203039412, -4.3313255702140685, -6.074839308172018 ], [ -6.392140873569248, -0.901774443762995, -6.194845153238468 ], [ -1.8174001889569917, -5.15355612129354, -5.637677822588863 ], [ -3.489946822665604, -4.344524127273312, -10.528898203637631 ], [ -6.47915995196251, -6.9827570431040265, -7.153593956461584 ], [ -3.2067095141658974, -0.35287192203858586, -7.158071728604571 ], [ -6.195922643462803, -2.9911048378692997, -3.7827674814285226 ], [ -7.868469277171416, -2.1820728438490726, -8.673987862477292 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "220682", "alex_mp_id": "alex<agm003698248>", "alex_mp_split": "test", "chemical_system": "Bi-Hg-Na", "dft_bulk_modulus": NaN, "dft_mag_density": -2.863331436472664e-07, "hhi_score": 3180.088243068564, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.644027709960938, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "10365459758676706840076864257519374409141382346080578117566693367609740741732851516751720954524390246541118953622265755401450437876562912076261898408940654", "id": "MD_1036545975867670684007686"}

MD_1036545975867670684007686

2025-07-10T12:21:12

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PO_1309209710580197576895724

null

[ "alex_mp_test_agm003698248" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10874714529966405665500275303889139308157310904271533837484491616760841622757725763175402945955429839692859730713895352050927116827703969213041620238092601

CO_1087471452996640566550027

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

CrFe2Mn

A2BC

[ 25, 24, 26, 26 ]

[ "Cr", "Fe", "Mn" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 0.6257218372684787, -3.1517989871861722, 1.4179698795666897 ], [ 3.213310547280238, 0, -1.4179698795666897 ], [ -0.6257218372684787, 3.1517989871861722, 2.93191210043331 ] ]

[ [ 1.9195161922743582, -1.5758994935930861, 9.511607482931325e-17 ], [ 0, 0, 0 ], [ 0.9597580961371791, -0.7879497467965431, 2.1749409899999996 ], [ 2.253552451143059, 0.7879497467965432, 0.7569711104333104 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "411223", "alex_mp_id": "alex<agm003176772>", "alex_mp_split": "test", "chemical_system": "Cr-Fe-Mn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0478587572023286, "hhi_score": 2142.6658569665306, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 215.14971923828125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "13333417046541660960124032858603338522068625742947249529028518387911442028219065268912485489350051567475634169753442966741270119937891283485788685993391246", "id": "MD_1333341704654166096012403"}

MD_1333341704654166096012403

2025-07-10T12:21:13

1517621408059989752483466259682287784780213532284247275256843958255978133625998978657424343455912525348742469252061785939820082968672163368090035346604344

PO_1517621408059989752483466

null

[ "alex_mp_test_agm003176772" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10881572653056685767676238162339935128025942433640255770388320658935743760333323092262635476905227919713404556023169630002070283445875365349530209622266737

CO_1088157265305668576767623

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

Dy3Nd2Tb6Zr

A6B3C2D

[ 65, 65, 65, 65, 65, 65, 60, 60, 66, 66, 66, 40 ]

[ "Dy", "Nd", "Tb", "Zr" ]

[ 0.25, 0.16666666666666666, 0.5, 0.08333333333333333 ]

4

12

[ [ 3.1026723264060347, -5.261880351084212, 0.5239669871262818 ], [ -6.108515400174738, 0, 0.5239669871262818 ], [ 0, 0, -11.71536411 ] ]

[ [ -2.2428079784431465, -0.4334912253838864, -2.6518158518762847 ], [ -0.7325779720774686, -1.2824147975491311, -8.549829600704697 ], [ -0.7630350953255565, -4.828389125700325, -8.015614283871152 ], [ 0.7657702372019095, -2.1521380565541763, -2.651815851876285 ], [ -2.273265101691235, -3.9794655535350802, -2.1176005350427394 ], [ -3.771613310970613, -3.1097422945300344, -8.015614283871152 ], [ 0.0314130836241239, -3.507427055550435, -11.191397122873717 ], [ -3.0372561573928274, -1.7544532955337766, 0.5239669871262818 ], [ 1.568537957118736, -4.385507864354715, -5.333715067873718 ], [ -4.574381030887439, -0.8763724867294963, -5.333715067873718 ], [ -1.5029215368843518, -2.630940175542106, -5.333715067873718 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "477389", "alex_mp_id": "alex<agm004654996>", "alex_mp_split": "test", "chemical_system": "Dy-Nd-Tb-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001469498175792, "hhi_score": 3074.948923803856, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.168922424316406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11826654883653628264885037115840809383308285331013583574099074697333441429256939249771904252164513681511357791009185418091091570441370397429453422983797612", "id": "MD_1182665488365362826488503"}

MD_1182665488365362826488503

2025-07-10T12:21:12

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PO_2808804064512645345275711

null

[ "alex_mp_test_agm004654996" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

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CO_1090599308414438896997284

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

Au2Cs2I6

AuCsI3

A3BC

[ 55, 55, 79, 79, 53, 53, 53, 53, 53, 53 ]

[ "Au", "Cs", "I" ]

[ 0.2, 0.2, 0.6 ]

3

10

[ [ 5.618706025622429, 0, 0.5489903940177127 ], [ 2.3166372639251533, 8.040717478250757, 2.8056517807674983 ], [ 0, 0, 11.2920151 ] ]

[ [ 2.2112589147353043, 5.505860869809811, 3.614555172545636 ], [ 0.8374615808787584, 0.15815576673800633, 6.742656747260819 ], [ 2.4718559481416538, 2.1536527861854093, 10.560691192971243 ], [ 2.622576843390816, 0.024195644592503483, 3.2248631176868465 ], [ 4.71798996329388, 3.049193484642172, 5.241259601198497 ], [ 6.218060929891834, 6.485792757745205, 7.604264838440576 ], [ 1.1586120009319605, 1.5739849196590465, 1.7696836513943521 ], [ 5.384823651545913, 7.627027870868291, 12.931555964778884 ], [ 3.5300557039786944, 2.788946014597612, 8.076177294623783 ], [ 1.8064674301319013, 4.692541492812999, 10.901949391512675 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "157529", "alex_mp_id": "alex<agm003082118>", "alex_mp_split": "test", "chemical_system": "Au-Cs-I", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 3971.1251113409226, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.298866748809815, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P1", "hash": "8630837601551273815610329482536608647217126239353783115441734058029827429819922080129622346748217340953857677091717992636253144467763578208825082179365421", "id": "MD_8630837601551273815610329"}

MD_8630837601551273815610329

2025-07-10T12:21:12

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PO_4367931999753510996930873

null

[ "alex_mp_test_agm003082118" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

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CO_1092901155598777295829973

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

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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

Ge4Ni8Zr2

Ge2Ni4Zr

A4B2C

[ 40, 40, 28, 28, 28, 28, 28, 28, 28, 28, 32, 32, 32, 32 ]

[ "Ge", "Ni", "Zr" ]

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

3

14

[ [ 3.79310161, 0, 2.322604872763586e-16 ], [ -4.3206451129622285e-16, 7.05614895, 4.3206451129622285e-16 ], [ 0, 0, 7.05614895 ] ]

[ [ 1.896550805, 0, 1.161302436381793e-16 ], [ -2.1603225564811143e-16, 3.528074475, 3.528074475 ], [ -1.508137163066384e-16, 2.462974898748615, 0.6538461175600246 ], [ -2.8125079498958446e-16, 4.593174051251385, 6.402302832439975 ], [ 1.8965508049999997, 4.181920592560025, 1.0650995762513853 ], [ 1.8965508049999997, 2.8742283574399754, 5.9910493737486155 ], [ 1.8965508049999995, 5.9910493737486155, 2.874228357439976 ], [ 1.896550805, 1.065099576251385, 4.181920592560025 ], [ -4.00365277502404e-17, 0.6538461175600245, 2.462974898748615 ], [ -3.9202798354598243e-16, 6.402302832439975, 4.593174051251385 ], [ -3.38622619382697e-16, 5.530127047544799, 1.5260219024552013 ], [ -9.344189191352582e-17, 1.526021902455201, 5.530127047544799 ], [ 1.8965508049999997, 5.054096377455201, 5.054096377455202 ], [ 1.8965508049999997, 2.002052572544799, 2.0020525725447995 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "46688", "alex_mp_id": "alex<agm003456024>", "alex_mp_split": "test", "chemical_system": "Ge-Ni-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": -8.590900491095072e-05, "hhi_score": 1836.2315543959653, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 171.3072052001953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4_2/mnm", "hash": "8099980617216052420835922815478570388161565310998087858560765551590959416437804325663733488290572410494657331673743875743076739353567266642567982869279124", "id": "MD_8099980617216052420835922"}

MD_8099980617216052420835922

2025-07-10T12:21:11

7151893172693548034566303789535025267599521264248870426629821113219671895712688493354732608372750493310910753636514279497376858241517017955567228608687766

PO_7151893172693548034566303

null

[ "alex_mp_test_agm003456024" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10930721847014599322971536655623170118453743083387462200929537415626928563757647890224601575432140954335614435543810973807277163408310362420721264301042233

CO_1093072184701459932297153

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

PrTb9Y2

A9B2C

[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 59, 39, 39 ]

[ "Pr", "Tb", "Y" ]

[ 0.08333333333333333, 0.75, 0.16666666666666666 ]

3

12

[ [ 3.51084869, 0, 2.149774805249589e-16 ], [ -6.023269946555608e-16, 9.83674631861079, 5.679248135000002 ], [ 6.023269946555608e-16, -9.83674631861079, 5.679248134999998 ] ]

[ [ 3.011634973277804e-16, -4.918373159305395, 2.839624067499999 ], [ -3.011634973277804e-16, 4.918373159305395, 2.839624067500001 ], [ 0, 0, 5.679248135 ], [ 1.755424345, -1.7441393248381798, 8.337558343901392 ], [ 1.755424345, 1.7441393248381811, 8.337558343901394 ], [ 1.7554243449999996, 6.34846766893443, 5.679248135000002 ], [ 1.7554243450000004, -6.34846766893443, 5.679248134999999 ], [ 1.7554243450000002, -1.7441393248381796, 3.020937926098606 ], [ 1.7554243449999998, 1.7441393248381805, 3.020937926098607 ], [ 0, 0, 0 ], [ 3.5108486899999996, 3.2789154395369304, 5.679248135 ], [ 3.5108486900000004, -3.2789154395369313, 5.679248135 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "230638", "alex_mp_id": "alex<agm003536541>", "alex_mp_split": "test", "chemical_system": "Pr-Tb-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 4.991467678583362e-07, "hhi_score": 3049.1689905505714, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.30144119262695, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "2976627718000705087806701508711317257120218957356089939253950852914617440395440963183674884463985652723900507494433755970605020376694485016023882804092823", "id": "MD_2976627718000705087806701"}

MD_2976627718000705087806701

2025-07-10T12:21:12

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PO_9160324704180526473111767

null

[ "alex_mp_test_agm003536541" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10933804640700401535975594877630697158672462978039264588039269980764760418320188672057163355526879475398841185665630680247263589098586207770827972651674411

CO_1093380464070040153597559

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

In3Sm2Te6Tm

A6B3C2D

[ 62, 62, 69, 49, 49, 49, 52, 52, 52, 52, 52, 52 ]

[ "In", "Sm", "Te", "Tm" ]

[ 0.25, 0.16666666666666666, 0.5, 0.08333333333333333 ]

4

12

[ [ 7.343105642084301, 0, 2.325147804957498 ], [ 3.6715528192080136, 6.671742045209001, 1.1625739017392003 ], [ 0, 0, 8.51380158 ] ]

[ [ 3.6715528204320456, 2.2192809350020726, 1.1625739022327464 ], [ 7.34310564086027, 4.452461110206929, 2.325147804463952 ], [ 0, 0, 0 ], [ 3.671552783112867, 4.415080206854088, 5.419474680363608 ], [ 7.343105678179447, 2.2566618383549124, 6.582048606333091 ], [ 3.6715528210421504, 0, 5.419474692478749 ], [ 9.281385564492618, 4.497664164085833, 4.809053079486322 ], [ 5.495759654606727, 0, 8.361883479064335 ], [ 1.7332728967996955, 2.174077881123168, 7.192470207210377 ], [ 5.609832744089248, 2.174077881123168, 3.646479177265138 ], [ 1.8473459874775742, 0, 2.477065905893164 ], [ 5.404825717203066, 4.497664164085833, 8.35504410943156 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "528498", "alex_mp_id": "alex<agm004646286>", "alex_mp_split": "test", "chemical_system": "In-Sm-Te-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -8.477777037748651e-06, "hhi_score": 3732.509594920697, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 31.18476676940918, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9537604823935124496407220368350644916821654166956013554048666246593630823885858080579940837421055506322888147683546256762927078378366539814678158599987140", "id": "MD_9537604823935124496407220"}

MD_9537604823935124496407220

2025-07-10T12:21:12

7972338451069976579724960906784994870353566389252093583532138703617967817619679913316877354626002844053346347027928420744581284579590893187288095903580706

PO_7972338451069976579724960

null

[ "alex_mp_test_agm004646286" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

1095252085602340193948644167034411715783917708785854447052701475767917086918425713992522052743269733409056625125192813353859899526611726860068454523657587

CO_1095252085602340193948644

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

BiI6Rb3

A6B3C

[ 37, 37, 37, 83, 53, 53, 53, 53, 53, 53 ]

[ "Bi", "I", "Rb" ]

[ 0.1, 0.6, 0.3 ]

3

10

[ [ 2.6740123180917843, 7.563248972396239, 4.631525195000001 ], [ 2.6740123180917843, 7.563248972396239, -4.631525194999999 ], [ -5.348024636183568, 7.563248972396239, 0 ] ]

[ [ 8.881784197001252e-16, 11.34487345859436, -1.4022676242397817e-16 ], [ 2.220446049250313e-16, 5.672436729297179, 4.440892098500626e-16 ], [ 1.1102230246251565e-15, 17.01731018789154, 5.960204335631048e-16 ], [ 0, 0, 0 ], [ 1.4162774146564623, 9.341954730704487, -2.453064439797286 ], [ -1.4162774146564614, 13.34779218648423, 2.4530644397972874 ], [ 2.832554829312925, 13.34779218648423, 7.189136754163443e-16 ], [ -2.8325548293129232, 9.341954730704487, -1.9300662306522857e-16 ], [ 1.4162774146564618, 9.341954730704487, 2.453064439797288 ], [ -1.416277414656461, 13.34779218648423, -2.4530644397972865 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11052863709477524031352017147228424319163100594340467089778885220877587677605366647371519064080544746107850972498999508731473428224441577690194690144046741

1

VASP

PBE

null

{"alex_mp_file_key": "267824", "alex_mp_id": "alex<agm004479922>", "alex_mp_split": "test", "chemical_system": "Bi-I-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 5255.213340099714, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 5.232815742492676, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "5832762996051759861434396992996637288059369721832231955422284758820659198878767232712921603092047422256536344007946969858025805975186699212968062276342719", "id": "MD_5832762996051759861434396"}

MD_5832762996051759861434396

2025-07-10T12:21:12

9158110691874667151070216166050351912781310031041224091372773649423468545734085394229718257556846329386703626276109037131321016430526587144964995043367226

PO_9158110691874667151070216

null

[ "alex_mp_test_agm004479922" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10956807088129116063032349513686216928345955038996840397277916601851439688495746028987265013138422678841951419888761912789951246421457713093017364825440861

CO_1095680708812911606303234

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

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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

CdF4Pb

A4BC

[ 48, 82, 9, 9, 9, 9 ]

[ "Cd", "F", "Pb" ]

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

3

6

[ [ -1.7682584594773927, -3.478059739046334, -1.1937502584653394 ], [ -3.9017480092758956, 0, -1.1937502584653394 ], [ 0, 0, -6.97326644 ] ]

[ [ -2.8350032343766443, -1.739029869523167, -4.680383478465339 ], [ 0, 0, 0 ], [ -3.5047612950850597, -2.1498686505173423, -2.4912931175963577 ], [ -2.165245173668229, -1.3281910885289916, -6.86947383933432 ], [ -0.7400624554167511, -0.45396446101951954, -4.55438761996718 ], [ -4.929944013336537, -3.0240952780268144, -4.806379336963498 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "159793", "alex_mp_id": "alex<agm003734307>", "alex_mp_split": "test", "chemical_system": "Cd-F-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": 6.176635895539249e-06, "hhi_score": 1600.2966060460456, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 67.03752136230469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8095998869977558825367543005649243365327733220971524997473196641232709576971746095095225233908005303121272320674717775396516799208333028614689227820045288", "id": "MD_8095998869977558825367543"}

MD_8095998869977558825367543

2025-07-10T12:21:11

2274011437113145204875534110436205790740011653988726267508031182092904673678842033317212393374529051049327228534450205186255840889027564805182282937648464

PO_2274011437113145204875534

null

[ "alex_mp_test_agm003734307" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

10975383325269819477751764287670366074812154614149944635956084336378141169934821791066847942604568376536617271909667329147041290193566964627328311921853683

CO_1097538332526981947775176

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

H2Ti6Tl2

HTi3Tl

A3BC

[ 22, 22, 22, 22, 22, 22, 81, 81, 1, 1 ]

[ "H", "Ti", "Tl" ]

[ 0.2, 0.6, 0.2 ]

3

10

[ [ 4.89764995, 0, 2.998945667305847e-16 ], [ -0.09442189570049331, 5.368763362466738, 3.2879278136042905e-16 ], [ 0, 0, 5.76638718 ] ]

[ [ 3.6769869238242263, 0.7428614518663448, 5.763245363944977 ], [ 1.12624113047528, 4.625901910600393, 0.0031418160550233574 ], [ 3.6769869238242263, 0.7428614518663448, 2.8863354060550233 ], [ 1.12624113047528, 4.625901910600393, 2.8800517739449774 ], [ 1.1657970083902778, 1.8790770017003116, 1.4415967950000002 ], [ 3.6374310459092287, 3.4896863607664264, 4.324790385 ], [ 3.6270806684840777, 3.4506259229228, 1.4415967950000004 ], [ 1.1761473858154288, 1.9181374395439383, 4.324790385 ], [ 2.2660039560664575, 0.3369166911239665, 1.4415967950000002 ], [ 2.537224098233049, 5.031846671342771, 4.324790385 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8579692867094512554546832932228096802636134896482833019072567621705905695282785279600680530029385674661474966079879133995526761718392075624131835042060433

1

VASP

PBE

null

{"alex_mp_file_key": "371877", "alex_mp_id": "alex<agm003080481>", "alex_mp_split": "test", "chemical_system": "H-Ti-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0042484684778293, "hhi_score": 4477.940671461328, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 103.5363540649414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "7027184950025880414517888603062682387774856557778937817884663714081963794649675143438453656670459958511360647062209364185700082335669729733959099372334027", "id": "MD_7027184950025880414517888"}

MD_7027184950025880414517888

2025-07-10T12:21:10

3339091721146478205308070917281460637509834549779355452106652102649555115393555519967963051702057095190661742237923631383378399917305721108453181942922862

PO_3339091721146478205308070

null

[ "alex_mp_test_agm003080481" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:05

10978055054074284947140853062964301833066168153189329366003405469673170098734811755190238404795851277059853804497942257533480476276674756002394552256236977

CO_1097805505407428494714085

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

Fe2Se2

FeSe

AB

[ 26, 26, 34, 34 ]

[ "Fe", "Se" ]

[ 0.5, 0.5 ]

2

4

[ [ -1.8438822750000003, -3.1936977834756886, -4.5162090521665795e-16 ], [ -1.8438822749999995, 3.1936977834756886, 2.2581045260832898e-16 ], [ 0, 0, -7.06207892 ] ]

[ [ -1.8438822750000003, -1.0645659278252297, -0.6560733462974504 ], [ -1.843882275, 1.0645659278252295, -6.406005573702551 ], [ -1.8438822750000003, -1.0645659278252297, -5.268563626124547 ], [ -1.843882275, 1.0645659278252295, -1.7935152938754535 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2624088746894451325617790503796756396930055510529057140530451128711756104845993993900773159317992303325399212540879812771428481750775784992130135240594377

1

VASP

PBE

null

{"alex_mp_file_key": "50679", "alex_mp_id": "alex<agm002065073>", "alex_mp_split": "test", "chemical_system": "Fe-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0610041232966879, "hhi_score": 1692.867475242016, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 25.526371002197266, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "4561668810185508434250352612061240314567262434455785634566175740781886507480323289410951934456087299537690054996676755075310219894709989251620565300658078", "id": "MD_4561668810185508434250352"}

MD_4561668810185508434250352

2025-07-10T12:21:13

6795161011810593009059865064979969603948757906223742186909698829461841853857966728882769561023122348902769817580871164907015435053758923879783392056997830

PO_6795161011810593009059865

null

[ "alex_mp_test_agm002065073" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

10986524221621513913970054206642952154447884426353748735559863813287223361620535431447388565843437182016909410205443740601307558091602974866434290102714608

CO_1098652422162151391397005

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

InLi2Se4Si

A4B2CD

[ 3, 3, 49, 14, 34, 34, 34, 34 ]

[ "In", "Li", "Se", "Si" ]

[ 0.125, 0.25, 0.5, 0.125 ]

4

8

[ [ -1.6743421106748488, 5.300207768870471, -2.42304075856619 ], [ 5.558383208881338, 0, -2.42304075856619 ], [ -3.884041098206489, -5.300207768870471, -2.0318964428676196 ] ]

[ [ -1.8221233284535245, 1.3060265284187915, -3.470971508761557 ], [ 1.794239331324569, -1.3440773560164436, -3.4709715087615565 ], [ -0.09808473854410492, -0.13384757784338266, -0.22500339518192455 ], [ -1.9224007815805864, -2.6233305209157183, -4.409930040072653 ], [ -2.2984313851534455, -3.1364662669072416, -2.186851055110332 ], [ -0.011721007862722326, 3.114046865063618, -3.481507954441722 ], [ 2.97293650741413, 0.926862332130365, -3.4815079544417222 ], [ -0.5559257542575292, -0.7586227661163337, -4.360958928295064 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "290354", "alex_mp_id": "alex<agm002218480>", "alex_mp_split": "test", "chemical_system": "In-Li-Se-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 3.074580634287902e-07, "hhi_score": 1938.3674812298527, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.768497467041016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fmm2", "hash": "2245002199548373064496724388426624835434687304318030276089911974856248671014721266795352296473126088554998544544029503806518197827777067601870629491326261", "id": "MD_2245002199548373064496724"}

MD_2245002199548373064496724

2025-07-10T12:21:13

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PO_1292441438987359935850253

null

[ "alex_mp_test_agm002218480" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

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CO_1100046205949731082529643

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

AlCu6Ho12

A12B6C

[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 13, 29, 29, 29, 29, 29, 29 ]

[ "Al", "Cu", "Ho" ]

[ 0.05263157894736842, 0.3157894736842105, 0.631578947368421 ]

3

19

[ [ -3.970098141283901, -6.876411690214087, -2.8072833179113283 ], [ -3.970098138643575, 6.876411690214087, -2.807283316044336 ], [ 7.940196279927476, 0, -2.807283316044336 ] ]

[ [ 4.851005429952481, -1.292519772334673, -3.408664236721394 ], [ -1.596717652065425, 1.2925197723346735, -2.7120568416293698 ], [ 1.596717652065424, -1.2925197723346737, -5.709793108370631 ], [ -4.851005429952482, 1.2925197723346746, -5.013185713278607 ], [ -1.3061477168572806, 4.847353754318879, -3.4086642082976333 ], [ -0.320996131844199, -2.029057935895207, -2.712056757761798 ], [ 0.3209961318441981, 2.0290579358952074, -5.709793192238203 ], [ 1.3061477168572797, -4.847353754318879, -5.013185741702367 ], [ -3.544857593992257, -3.554834050748321, -3.4086641815408893 ], [ 1.917713783909622, 0.7365381635605337, -2.712056841429394 ], [ -1.9177137839096228, -0.7365381635605326, -5.709793108570606 ], [ 3.544857593992256, 3.554834050748322, -5.013185768459111 ], [ 0, 0, 0 ], [ 3.4736032248823663, 0.8599544190018076, -4.91241679017296 ], [ -3.4736032248823663, -0.8599544190018071, -3.50943315982704 ], [ -2.4815439847333547, 2.578251426105236, -4.912416790406444 ], [ 2.4815439847333547, -2.578251426105236, -3.5094331595935566 ], [ -0.9920592401490125, -3.438205845107043, -4.912416791106457 ], [ 0.992059240149012, 3.4382058451070434, -3.509433158893544 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "21185", "alex_mp_id": "alex<agm003694230>", "alex_mp_split": "test", "chemical_system": "Al-Cu-Ho", "dft_bulk_modulus": NaN, "dft_mag_density": 1.3724967850096487e-05, "hhi_score": 2820.7435448823203, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.06532287597656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Im-3", "hash": "1945365252378315660272761991580292376356079600350498789280135333968298404618586411487173085995039600972414981072333652798493598265695074603231487376284249", "id": "MD_1945365252378315660272761"}

MD_1945365252378315660272761

2025-07-10T12:21:13

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PO_1140888527394747064424812

null

[ "alex_mp_test_agm003694230" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:08

11006029058063114942171861246276637681921855128694371951252459453943506678099319053878786078148709236723829696259342123540781130110594474601513548382758688

CO_1100602905806311494217186

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

Nb2Pt2Rb4S8

NbPtRb2S4

A4B2CD

[ 37, 37, 37, 37, 41, 41, 78, 78, 16, 16, 16, 16, 16, 16, 16, 16 ]

[ "Nb", "Pt", "Rb", "S" ]

[ 0.125, 0.125, 0.25, 0.5 ]

4

16

[ [ -5.622827437604824, 0, -1.3274523653940735 ], [ -2.8114137189005204, -6.807922063786573, -0.6637261822768096 ], [ -5.622827437604824, 0, 11.244870014605926 ] ]

[ [ -4.619479426266489, 0, 6.994884951046895 ], [ -6.626175448943161, 0, 2.9225326981649564 ], [ -9.437589167794627, -3.4039610318932865, 8.544967705678033 ], [ -7.430893145117953, -3.4039610318932865, 0.04499757855997169 ], [ -8.434241156456292, -3.4039610318932865, 4.2949826421190025 ], [ 0, 0, 0 ], [ -5.622827437653879, -3.4039610318932865, 4.958708824816039 ], [ -8.434241156407236, 0, 10.58114383190889 ], [ -4.600969078360973, -1.324022247404137, 0.2864367618401192 ], [ -12.421309991418736, -5.4838998163824355, 8.26721976653463 ], [ -6.644685796886836, -1.324022247404137, 9.630980887535186 ], [ -4.447172321553793, -5.4838998163824355, 0.32274551796014816 ], [ -3.833272078095317, -2.0799387844891495, 4.008545880278883 ], [ -10.069999759147722, -4.727983279297424, 5.281454342519415 ], [ -7.412382797174279, -2.0799387844891495, 5.908871769189741 ], [ -6.798482553803019, -4.727983279297424, 3.3085109418820444 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3317597741045296214198535089156248129085934401727031173383440028374485385708632091815847436513477975961364411011959160863305280247662977962796156044287311

1

VASP

PBE

null

{"alex_mp_file_key": "464346", "alex_mp_id": "alex<agm004768700>", "alex_mp_split": "test", "chemical_system": "Nb-Pt-Rb-S", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0041545924114161, "hhi_score": 6380.796326233812, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 14.871018409729004, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fddd", "hash": "10246607980295463831923281099507813707979777619703350484303451501178013661456683179901732842746658585839208745398952865515987017192613894490424472395007029", "id": "MD_1024660798029546383192328"}

MD_1024660798029546383192328

2025-07-10T12:21:12

8130345773098322645952101586453579147898334987136592002762523468455546177584308078137981032767281642680957544246445186573436334542982941311145801675079384

PO_8130345773098322645952101

null

[ "alex_mp_test_agm004768700" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

11007190731319274289786907600936511185342059523187410206628734949398883819431378808857353911168319926612171667004352032017029348757540462033478727683354478

CO_1100719073131927428978690

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

Dy6FeTl2

A6B2C

[ 66, 66, 66, 66, 66, 66, 81, 81, 26 ]

[ "Dy", "Fe", "Tl" ]

[ 0.6666666666666666, 0.1111111111111111, 0.2222222222222222 ]

3

9

[ [ 3.76195633, 0, 2.303533889033312e-16 ], [ -4.591142827646204e-16, 7.497905242299636, 4.328917610000002 ], [ 4.591142827646204e-16, -7.497905242299636, 4.328917609999999 ] ]

[ [ 2.787821810831977e-16, -4.552858526675554, 2.6285940959584133 ], [ 9.073095378695285e-33, 1.706295270848344e-16, 3.4006470280831724 ], [ 1.8033210168142288e-16, -2.9450467156240805, 6.957511705958414 ], [ 1.880978165, 1.7475618178262855, 1.0089552859475182 ], [ 1.880978165, -4.324479642376986e-16, 6.639924648104966 ], [ 1.880978165, -1.7475618178262853, 1.0089552859475175 ], [ 1.880978165, 2.4993017474332113, 4.328917610000001 ], [ 1.880978165, -2.4993017474332118, 4.3289176099999995 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8345610076193192773295756999191408554479479177148417483201152770224140284878014379725616554873618505094613128283969419272801710321439648487847900313311853

1

VASP

PBE

null

{"alex_mp_file_key": "468557", "alex_mp_id": "alex<agm002337002>", "alex_mp_split": "test", "chemical_system": "Dy-Fe-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0014381296748329, "hhi_score": 3999.4578398784784, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.36489868164063, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "12584490466617763586832588789048216969171765454430927907086348839322207582224182589642750682054969615233427400431217507752941086397815690937611110780725483", "id": "MD_1258449046661776358683258"}

MD_1258449046661776358683258

2025-07-10T12:21:12

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PO_1686799196375736123431133

null

[ "alex_mp_test_agm002337002" ]

[ "DS_5rjlk0wubpsf_0" ]

2025-07-10T12:21:07

11012915541753835605263438883077083626379527536471097965108883358831895126927160205021970727085384472150579801625182610612319548182697184482922489153846374

CO_1101291554175383560526343

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