colabfit/Alex_MP-20_validation · Datasets at Hugging Face

CuHo2Ru

A2BC

[ 67, 67, 29, 44 ]

[ "Cu", "Ho", "Ru" ]

[ 0.25, 0.5, 0.25 ]

3

4

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "65201", "alex_mp_id": "alex<agm001203748>", "alex_mp_split": "val", "chemical_system": "Cu-Ho-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": -5.48805938904618e-07, "hhi_score": 3895.9312294307774, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 94.19801330566406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1230475013480354867943552326888027729268918231317019218704888656869067522635714932086480304125257178730796067160260772667646884930281808501311386909969623", "id": "MD_1230475013480354867943552"}

MD_1230475013480354867943552

2025-07-10T13:10:13

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PO_4925559531702705831563499

null

[ "alex_mp_val_agm001203748" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8575545313620282101548313456813627720115269400171915385845930139347865722839689550553957954337241524533554405685713628362244885197759581928048667912045890

CO_8575545313620282101548313

Alex_MP-20_validation

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

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

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

76

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null

0

2025-07-10T09:12:15

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Er6NdTm2Y3

A6B3C2D

[ 60, 39, 39, 39, 68, 68, 68, 68, 68, 68, 69, 69 ]

[ "Er", "Nd", "Tm", "Y" ]

[ 0.5, 0.08333333333333333, 0.16666666666666666, 0.25 ]

4

12

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[ [ 0, 0, 0 ], [ 1.5714302542049723, -4.367541504143901, -5.323783080620386 ], [ -4.55805404778588, -0.8769008676657953, -5.323783080620386 ], [ -1.493311896790454, -2.622221185904848, -5.323783080620386 ], [ -2.287146069797249, -0.4375827408424817, -2.6621960495677675 ], [ -0.7482278682302644, -1.3138708478615548, -8.520344213570427 ], [ -0.699477723783659, -4.806859630967215, -7.985370111673005 ], [ 0.7906038705778954, -2.190310781487292, -2.6621960495677675 ], [ -2.2383959253506434, -3.930571523948141, -2.127221947670345 ], [ -3.777227664158804, -3.054131590322404, -7.985370111673005 ], [ 0.04154137411403181, -3.496294914539798, -11.178156205620386 ], [ -3.0281651676949397, -1.748147457269899, -11.178156205620386 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "36470", "alex_mp_id": "alex<agm004632162>", "alex_mp_split": "val", "chemical_system": "Er-Nd-Tm-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002630653614801, "hhi_score": 3023.8985693284667, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 54.39928436279297, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "8157519077377183054092881199204171655360622917264059147257507340579365137868416051636713929197363904667309708952517561838100722271238040513838034629094304", "id": "MD_8157519077377183054092881"}

MD_8157519077377183054092881

2025-07-10T13:10:13

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PO_3728203005243843530002236

null

[ "alex_mp_val_agm004632162" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

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CO_3026006815803230514711681

Alex_MP-20_validation

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

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

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

76

67,521

647,222

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null

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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Al7Au2Ba3

A7B3C2

[ 56, 56, 56, 13, 13, 13, 13, 13, 13, 13, 79, 79 ]

[ "Al", "Au", "Ba" ]

[ 0.5833333333333334, 0.16666666666666666, 0.25 ]

3

12

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[ true, true, true ]

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3

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1

VASP

PBE

null

{"alex_mp_file_key": "17387", "alex_mp_id": "alex<agm002252072>", "alex_mp_split": "val", "chemical_system": "Al-Au-Ba", "dft_bulk_modulus": NaN, "dft_mag_density": 1.845432229725051e-07, "hhi_score": 1538.3830168564673, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.63251495361328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "1052425542222800686871817670919281222792023590584092594480661604855364592935992238224503448199931514877310491409041783448753494193604627821085243586763422", "id": "MD_1052425542222800686871817"}

MD_1052425542222800686871817

2025-07-10T13:10:13

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PO_7346617665053142765009880

null

[ "alex_mp_val_agm002252072" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

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CO_6419298764512236246236129

Alex_MP-20_validation

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

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

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

76

67,521

647,222

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null

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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

NdSe4TbY2

A4B2CD

[ 65, 60, 39, 39, 34, 34, 34, 34 ]

[ "Nd", "Se", "Tb", "Y" ]

[ 0.125, 0.5, 0.125, 0.25 ]

4

8

[ [ 4.06999699, 0, 2.492154393171431e-16 ], [ -4.162607145998964e-16, 6.798053363463055, -2.321696884544886 ], [ 0, 0, 7.20038776 ] ]

[ [ 0, 0, 0 ], [ 2.034998495, 0, 3.60019388 ], [ -2.081303572999482e-16, 3.3990266817315273, 2.4393454377275567 ], [ 2.034998495, 3.3990266817315273, -1.1608484422724428 ], [ -1.0779064960653598e-16, 1.7603548987607534, 4.859887474227686 ], [ -3.084700649933604e-16, 5.037698464702301, 0.018803401227427494 ], [ 2.034998495, 1.7326337287746905, 1.181686474263194 ], [ 2.0349984949999995, 5.065419634688364, 3.6970044011919203 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6830661800246170356113099343332272710044789737017802399493655872849181279549316757648444684727920757991738229041301168088273336099058750306257546444431745

1

VASP

PBE

null

{"alex_mp_file_key": "46486", "alex_mp_id": "alex<agm004776666>", "alex_mp_split": "val", "chemical_system": "Nd-Se-Tb-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -7.158491730703765e-05, "hhi_score": 2512.772761896192, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 58.20675659179688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "9511006414750079659657139902466154044019226849531568737324544797443570062456769350942458710721953429618784500151753032602693670233710056743922903716547215", "id": "MD_9511006414750079659657139"}

MD_9511006414750079659657139

2025-07-10T13:10:13

4685249701198183891589137035372489291868496550751125035526210156466593475619876850785095733961190180691711753295654428440103195521755907805885504241123048

PO_4685249701198183891589137

null

[ "alex_mp_val_agm004776666" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8166160172188511445108709075285490835374357817814323578321337717011479233868540704881331803514148677975423484928863141426812687716625972423792459450930602

CO_8166160172188511445108709

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

GePd6Sr2Zn

A6B2CD

[ 38, 38, 30, 32, 46, 46, 46, 46, 46, 46 ]

[ "Ge", "Pd", "Sr", "Zn" ]

[ 0.1, 0.6, 0.2, 0.1 ]

4

10

[ [ 5.160735222672681, 0, 2.3445299549990937 ], [ 2.3816882421796706, 6.029736959664647, 1.5943737344088158 ], [ 0, 0, 6.84909564 ] ]

[ [ 5.763702213799312, 4.688969533400553, 7.85712414138882 ], [ 1.7787212510530401, 1.3407674262640936, 2.930875188019089 ], [ 3.771211732426176, 3.0148684798323235, 5.393999664703955 ], [ 0, 0, 0 ], [ 4.395392545458551, 1.4932232352548849, 7.380113471452703 ], [ 2.7246850397134583, 3.6441822978412786, 7.671137988676567 ], [ 5.673480447951623, 4.542936419327088, 4.569421172620446 ], [ 3.1470309193938, 4.536513724409763, 3.407885857955206 ], [ 4.817738425138893, 2.3855546618233685, 3.116861340731342 ], [ 1.8689430169007284, 1.4868005403375588, 6.218578156787463 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12930075937997001048295611175378643780718676310015709199812932611736779273113484544808479015046387067071331867612168006380009127433276824398355713337381405

1

VASP

PBE

null

{"alex_mp_file_key": "42452", "alex_mp_id": "alex<agm004921940>", "alex_mp_split": "val", "chemical_system": "Ge-Pd-Sr-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -9.515350172842111e-05, "hhi_score": 6194.701983276057, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 80.6353759765625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "12541752062502823917669567617510979688875291014921856480861921025552278280778225367289215487822758547435369923884416815490194242863609020341843430748437642", "id": "MD_1254175206250282391766956"}

MD_1254175206250282391766956

2025-07-10T13:10:13

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PO_9974583161779819919134783

null

[ "alex_mp_val_agm004921940" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10692426879195852551277533040025280429609467487391850568039145122991648136000421521974532669807889871216978114089552134394241595159728929284545620584476794

CO_1069242687919585255127753

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

CoHg2Nb2Se6

A6B2C2D

[ 41, 41, 27, 80, 80, 34, 34, 34, 34, 34, 34 ]

[ "Co", "Hg", "Nb", "Se" ]

[ 0.09090909090909091, 0.18181818181818182, 0.18181818181818182, 0.5454545454545454 ]

4

11

[ [ 3.0044050057132803, -5.040841990441777, 0.9114692300220106 ], [ -5.868265281235676, 0, 0.9114692300220106 ], [ 0, 0, -9.8588598 ] ]

[ [ 0.14169676343320145, -3.414447743008134, -4.017960669977989 ], [ -3.0055570389555974, -1.6263942474336426, -4.017960669977989 ], [ 0, 0, -4.9294299 ], [ -4.251091580453039, -0.9187670490510743, -8.947390569977989 ], [ 1.3872313049306444, -4.122074941390703, -8.947390569977989 ], [ -0.6776227624380142, -1.1927220415645532, -2.9038151123667593 ], [ -0.7953506773708788, -4.56253065873475, -1.8504287560805648 ], [ -2.186237513084381, -3.848119948877224, -5.132106227589219 ], [ -3.5120158314482115, -3.01910806556274, -1.8504287560805648 ], [ -2.068509598151516, -0.4783113317070271, -6.185492583875414 ], [ 0.6481555559258169, -2.021733924879037, -6.185492583875414 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9243335984077200461149560635427224099279059577168013737836492338158564479570094427101973084927947436232583874420822417602669243600386318093013502071391835

1

VASP

PBE

null

{"alex_mp_file_key": "24821", "alex_mp_id": "alex<agm004584987>", "alex_mp_split": "val", "chemical_system": "Co-Hg-Nb-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 3.681452237205465e-05, "hhi_score": 3517.12361570169, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.148229598999023, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9347903569977232456187816125126639488924976943213348679272776687680444765756052573072592027334548065222335100869981244825367470458678935359220284385105493", "id": "MD_9347903569977232456187816"}

MD_9347903569977232456187816

2025-07-10T13:10:13

7109787868134860580932269184064525430505653921592256639668793837115426541507305151510117827541464179023449927065905244774168184587651809140729104545195872

PO_7109787868134860580932269

null

[ "alex_mp_val_agm004584987" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3868173272735070721404833123014450096036320599740859571801509424998144786693565569038679580849722475286926764933110595567824511451961085123401312159550544

CO_3868173272735070721404833

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Pd2PtSn4

A4B2C

[ 50, 50, 50, 50, 46, 46, 78 ]

[ "Pd", "Pt", "Sn" ]

[ 0.2857142857142857, 0.14285714285714285, 0.5714285714285714 ]

3

7

[ [ -2.0005367024566736, -3.7094976875120675, -0.9485537778521168 ], [ -4.214560498027475, 0, -0.9485537778521168 ], [ 0, 0, -9.8372253 ] ]

[ [ -4.344184762608175, -2.592838504563511, -10.209839975928908 ], [ -5.4622111398866275, -3.260135592172832, -5.242288413955556 ], [ -1.8709124378759732, -1.1166591829485568, -1.5244928797753259 ], [ -0.7528860605975203, -0.44936209533923577, -6.492044441748677 ], [ -3.7130599142847793, -2.2161499203198622, -3.176792806088959 ], [ -2.5020372861993696, -1.4933477671922057, -8.557540049615275 ], [ -3.1075486002420742, -1.8547488437560338, -5.8671664278521165 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10249566458969522503333598846160953939405019414078513178288796073057433216756771358824282634065426875501159073230468251507347238464834291576677135634658650

1

VASP

PBE

null

{"alex_mp_file_key": "8280", "alex_mp_id": "alex<agm002234755>", "alex_mp_split": "val", "chemical_system": "Pd-Pt-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -2.958043544681264e-05, "hhi_score": 4800.522449941322, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 90.7669677734375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "10277465354457196199654978852217999297339973736423062587873232706205084820199078346241064679842046519179726834012896284705159828232851672811901396407246022", "id": "MD_1027746535445719619965497"}

MD_1027746535445719619965497

2025-07-10T13:10:13

8551098198991769144694596156133269932581100816757133468878200954580413893187122549550619681816865478030714839771254149071374198052708713257001752678676043

PO_8551098198991769144694596

null

[ "alex_mp_val_agm002234755" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1547693821642666393646438062942550424726102512903296709058709888028180112128598849164052540482072495972428749444032987133096120240901286735554768471242163

CO_1547693821642666393646438

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

PdPtZnZr

ABCD

[ 40, 30, 46, 78 ]

[ "Pd", "Pt", "Zn", "Zr" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 0.8341032371862295, -3.650694021574502, 1.7673494182358445 ], [ 3.7447690248457723, 0, -1.7673494182358445 ], [ -0.8341032371862295, 3.650694021574502, 3.0836491617641553 ] ]

[ [ 2.600050959337772, 0.9126735053936256, 0.6581498717641554 ], [ 1.1447180655080005, -0.9126735053936255, 2.42549929 ], [ 1.455332893829771, 1.825347010787251, 3.0836491617641553 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3072661084717682726679794160961286535324553737384528562241119550251623654164526081405360954805329132783881772766753780597634963742640752048814980995376197

1

VASP

PBE

null

{"alex_mp_file_key": "43036", "alex_mp_id": "alex<agm005181773>", "alex_mp_split": "val", "chemical_system": "Pd-Pt-Zn-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": -5.579176561524921e-08, "hhi_score": 6522.249676406839, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 160.0984649658203, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "7406056384458852592266958087098031591273967566785155164621659548752816131929760776028392132631725074116813572200931537225005094019445617217118883836296102", "id": "MD_7406056384458852592266958"}

MD_7406056384458852592266958

2025-07-10T13:10:13

4191641655183770308087980985754065184008957847438929340453896069471853026693014765474974173849657806834865902132883924528062762360873624679632942552153404

PO_4191641655183770308087980

null

[ "alex_mp_val_agm005181773" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4616527165830984201461577219682862390482568608156086641912266482854203324449891945655820672935147049465047007229497036292410877876674206455780574123079086

CO_4616527165830984201461577

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Li6Se8Ta2

Li3Se4Ta

A4B3C

[ 3, 3, 3, 3, 3, 3, 73, 73, 34, 34, 34, 34, 34, 34, 34, 34 ]

[ "Li", "Se", "Ta" ]

[ 0.375, 0.5, 0.125 ]

3

16

[ [ 6.79337861, 0, 4.159744685066298e-16 ], [ -4.457627227523075e-16, 7.27985772, 4.457627227523075e-16 ], [ 0, 0, 8.36425474 ] ]

[ [ 3.4527366486122966, 6.163172389675555, 5.888046112315661e-16 ], [ 0.0069579142399339, 4.9012766837917745, 6.302241951848063 ], [ 3.4036472192399345, 2.3785810362082263, 6.244140158151937 ], [ 0.05604734361229684, 1.1166853303244448, 4.18212737 ], [ 3.4036472192399345, 2.3785810362082263, 2.120114581848063 ], [ 0.0069579142399339, 4.9012766837917745, 2.0620127881519377 ], [ 0.019272883050356026, 1.268852629115322, 7.887493926868714e-17 ], [ 3.415962188050356, 6.011005090884678, 4.182127370000001 ], [ 0.8167121366419116, 6.265776815539973, 4.336773712643019e-16 ], [ 4.400217723006046, 1.2894961944505032, 3.4839449685386553e-16 ], [ 0.7954601386011044, 2.4066938083627045, 6.37184392667131 ], [ 4.192149443601105, 4.873163911637295, 6.174538183328691 ], [ 1.003528418006045, 5.990361525549496, 4.18212737 ], [ 4.2134014416419125, 1.0140809044600259, 4.18212737 ], [ 4.192149443601105, 4.873163911637295, 2.1897165566713097 ], [ 0.7954601386011044, 2.4066938083627045, 1.9924108133286909 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10451848673825085250543311972028059216429720603664973530803999484490283401559961698679151215512207755403706097187413661809689423330984487167582623183137706

1

VASP

PBE

null

{"alex_mp_file_key": "16737", "alex_mp_id": "alex<agm003556708>", "alex_mp_split": "val", "chemical_system": "Li-Se-Ta", "dft_bulk_modulus": NaN, "dft_mag_density": 4.245106103303436e-07, "hhi_score": 3006.3170696875613, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 31.976301193237305, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmn2_1", "hash": "1217845901111177541343650901640451526635361998252913811116532741329886317067040658440817449050596902253067882471765393191742794445679688599995000720537854", "id": "MD_1217845901111177541343650"}

MD_1217845901111177541343650

2025-07-10T13:10:13

5138583407087708082417410389412381479586521912413005909413488389985786175022388696380017279997963855602359373103747746539757176434150500436052511490387250

PO_5138583407087708082417410

null

[ "alex_mp_val_agm003556708" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8301684614998972231298728995205028104691025362760366541832331360358629850068548604309969377228107746402616229691976809993580914537571000005545866632847759

CO_8301684614998972231298728

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

GeS4V2

A4B2C

[ 23, 23, 32, 16, 16, 16, 16 ]

[ "Ge", "S", "V" ]

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

3

7

[ [ 3.222423395024632, 0, -0.7876531942604607 ], [ 0.47837421565476596, -5.424278306935161, 1.9571104076456367 ], [ -3.222423395024632, 0, -6.197914925739539 ] ]

[ [ 1.1622820856813523, -3.7188586282710423, -2.230474113292138 ], [ -0.6839078700265865, -1.7054196786641185, -2.797983599062224 ], [ 0, 0, 0 ], [ 0.6531190697545455, -2.8518319487756583, -4.313546677148929 ], [ -0.17474485409977944, -2.5724463581595027, -0.714911035205434 ], [ 1.1130764621945741, -0.027552513174510546, -2.4317827016641953 ], [ -0.6347022465398083, -5.39672579376065, -2.5966750106901673 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "9733", "alex_mp_id": "alex<agm003462629>", "alex_mp_split": "val", "chemical_system": "Ge-S-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0009328968938991, "hhi_score": 2023.4894297235971, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 68.01370239257812, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "5567692902193877155021641988858717404710344121279249467188969734059344689324189761826236645940270483044992262382800881732272500051369795820234613058723060", "id": "MD_5567692902193877155021641"}

MD_5567692902193877155021641

2025-07-10T13:10:13

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PO_1325496329273722830904157

null

[ "alex_mp_val_agm003462629" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11413969437822921538252976370699222773481467486894080417155070336680671192335379911750576254761297605801481681975800097675990812081916704893183987663588095

CO_1141396943782292153825297

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Bi2Tl

A2B

[ 81, 83, 83 ]

[ "Bi", "Tl" ]

[ 0.6666666666666666, 0.3333333333333333 ]

2

3

[ [ 0.4622796745491216, -3.96279966506559, 1.3580663947474116 ], [ 3.9896721272487032, 0, -1.3580663947474116 ], [ -0.4622796745491216, 3.96279966506559, 5.181314925252589 ] ]

[ [ 0, 0, 0 ], [ 2.904614038979143, -1.2189933177071206, 1.9936754106591466 ], [ 1.08505808826956, 1.218993317707121, 3.187639514593443 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11145218783459589232557614362119589425186343956947321479926143249778965258399686882484116965625265822567200386702983605877189422268224252564594413108197826

1

VASP

PBE

null

{"alex_mp_file_key": "34806", "alex_mp_id": "alex<agm001850812>", "alex_mp_split": "val", "chemical_system": "Bi-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 9.67217203180388e-09, "hhi_score": 6164.204416816999, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.88142204284668, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "1855179204189607747570332000152470925191337964215849205123268286536640019528266158910213738787443721129756925071071797459775348882482426958445120081095557", "id": "MD_1855179204189607747570332"}

MD_1855179204189607747570332

2025-07-10T13:10:13

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PO_2366222454295630637170077

null

[ "alex_mp_val_agm001850812" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8404444062144052837318576547392717232203701424615075668206677397615535945760943758351808566693587498375965507518679777665807090173730481830354948412016784

CO_8404444062144052837318576

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ag3Al2Pr

A3B2C

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

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

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

3

6

[ [ 4.27342805, 0, 2.6167199914095074e-16 ], [ -3.0465289989786633e-16, 4.975359427877124, 2.8725251050000007 ], [ 3.0465289989786633e-16, -4.975359427877124, 2.872525104999999 ] ]

[ [ 0, 0, 0 ], [ 4.27342805, -1.6584531426257085, 2.872525105 ], [ 4.27342805, 1.6584531426257079, 2.8725251050000002 ], [ 2.136714025, 0, 2.8725251050000002 ], [ 2.136714025, -2.487679713938562, 1.4362625524999997 ], [ 2.136714025, 2.487679713938562, 1.4362625525000006 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

13170167212937836328169879727622871761774941077780124040469879961866025775105443556360132520294649712414603959476462416896383624025498664929863476314150735

1

VASP

PBE

null

{"alex_mp_file_key": "28011", "alex_mp_id": "alex<agm002133255>", "alex_mp_split": "val", "chemical_system": "Ag-Al-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 2.838305611650357e-06, "hhi_score": 1820.3821526032295, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.72792053222656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "6119968272732327683468067665402864497161710663116315980112702338235147228064053949173912713598285634323855377340827903316484034642092907647149761466770498", "id": "MD_6119968272732327683468067"}

MD_6119968272732327683468067

2025-07-10T13:10:13

9222207214476782842788055658887453640501046043208305254571192310652325168237031350238497734081304471940670092178195495685875096436044001950033190341028027

PO_9222207214476782842788055

null

[ "alex_mp_val_agm002133255" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12515180158571011717766400971058789136235635619390252527910317480831730607811305767159859167864528917646387415374837270820136898518644907019859760646829979

CO_1251518015857101171776640

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

DyHoZr

ABC

[ 66, 67, 40 ]

[ "Dy", "Ho", "Zr" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

[ [ 0.17207602059909852, -3.3265476532709286, 0.7570894330265511 ], [ 3.33099526363331, 0, -0.7570894330265511 ], [ -0.17207602059909852, 3.3265476532709286, 6.949208766973449 ] ]

[ [ 3.2978712471103546, -0.03488174624100363, 6.80347176750676 ], [ 2.312516454074643, -1.0725245038519202, 2.4681686846929294 ], [ 1.0516028892600067, 1.1074063166238775, 4.626777282652575 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11771032966700691638507622519652375739314535017880567980527187756337632489875851405895641495376155120003109839417226674716791121197632357913005580150370549

1

VASP

PBE

null

{"alex_mp_file_key": "13598", "alex_mp_id": "alex<agm001844092>", "alex_mp_split": "val", "chemical_system": "Dy-Ho-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001898214676333, "hhi_score": 2991.050927170654, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.27123260498047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4mm", "hash": "2088500386165994100991227348680029254249719930951964190589235081106043671867825996274424305807495404748956088520200837680428547438366277856035900332408434", "id": "MD_2088500386165994100991227"}

MD_2088500386165994100991227

2025-07-10T13:10:13

8599424643665095929180117061825637269168155405244766561820240039059899925780080546020190345472917072329815841787404180342544382570854320714644228026943514

PO_8599424643665095929180117

null

[ "alex_mp_val_agm001844092" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

291408195902757596347455279145615907798890999401000069371902960348551087267719067150538642766568482070701623469355387982768911207419774503973243909329854

CO_2914081959027575963474552

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Cu3Li2Zn3

A3B3C2

[ 3, 3, 30, 30, 30, 29, 29, 29 ]

[ "Cu", "Li", "Zn" ]

[ 0.375, 0.25, 0.375 ]

3

8

[ [ -3.881798215257842, 0, 1.1990252691796908 ], [ -0.3811781934493665, 3.914076814357331, -1.2340497477916053 ], [ 0.3811781934493665, -3.914076814357331, -5.649049142208395 ] ]

[ [ -3.009626088126306, 0.9751840187358196, -2.8604498151385207 ], [ -0.8721721271315355, -0.975184018735819, -2.8236238056817884 ], [ -1.4896601902243518, 0.5045345605480732, -4.822717605130254 ], [ -2.1314882043536043, 1.9570384071786653, -0.01751223930595724 ], [ -2.392138025033489, -0.5045345605480726, -0.8613560156900549 ], [ -3.262045671085318, -1.4771866412742207, -3.6776485820879072 ], [ -0.619752544172524, 1.47718664127422, -2.0064250387324023 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "16459", "alex_mp_id": "alex<agm003329621>", "alex_mp_split": "val", "chemical_system": "Cu-Li-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 2.600893653956648e-07, "hhi_score": 1789.3900640553763, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 67.47344970703125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "9998635384128177967167773664403316015110874280953334252827776309645699471579119781349688040072361225738835376563791734196273551069386678998016027104865057", "id": "MD_9998635384128177967167773"}

MD_9998635384128177967167773

2025-07-10T13:10:13

8940739969508145658795570291521709385096116479815883887546890225799524302872378671292876098074860136864661349094148730553422983854803036604924463425556350

PO_8940739969508145658795570

null

[ "alex_mp_val_agm003329621" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5324234096646786913828325859592486213155423994400897679343236985131226438519694925823566170592796807200853032425667018435887754843506212402399389985822210

CO_5324234096646786913828325

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ba2Ni2Sc2Te6

BaNiScTe3

A3BCD

[ 56, 56, 21, 21, 28, 28, 52, 52, 52, 52, 52, 52 ]

[ "Ba", "Ni", "Sc", "Te" ]

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

4

12

[ [ 4.24128911, 0, 2.5970405664100134e-16 ], [ -2.120644556961583, 7.470739975417884, 4.755237806541931e-16 ], [ 0, 0, 10.92472827 ] ]

[ [ -2.2189779267823875e-8, 3.745052739083681, 2.7311820675000003 ], [ 2.120644575228197, 3.7256872363342026, 8.1935462025 ], [ 0, 0, 5.462364135 ], [ 0, 0, 0 ], [ -1.8363787733264474e-9, 6.9938963889485155, 8.1935462025 ], [ 2.120644554874796, 0.47684358646936875, 2.7311820675 ], [ -1.4468019461080197e-9, 5.510183374047803, 10.310686765761266 ], [ 2.1206445320841394, 6.510353416406191, 2.7311820675000003 ], [ 2.1206445544852195, 1.9605566013700815, 4.848322630761266 ], [ 2.1206445544852195, 1.9605566013700815, 0.6140415042387342 ], [ -1.4468019461080197e-9, 5.510183374047803, 6.076405639238733 ], [ 2.0954278035760083e-8, 0.9603865590116935, 8.1935462025 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6878773076632782687681221167855451567104935629475108690605103229379456753232814519849718333182067441956843343498091459248137441276274115670849053995388482

1

VASP

PBE

null

{"alex_mp_file_key": "54614", "alex_mp_id": "alex<agm002239024>", "alex_mp_split": "val", "chemical_system": "Ba-Ni-Sc-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 4.043838914834114e-06, "hhi_score": 3978.852284470847, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.3146858215332, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "8633821793236519240579760969506084195895162248470670385990069079309871626575162547364790963484116812383520200423893642650457148967852621016644098102662451", "id": "MD_8633821793236519240579760"}

MD_8633821793236519240579760

2025-07-10T13:10:13

10559581671384867847609967906967489526421013348064270428234048914364753814734405534519672817417425939517188202283205912459157384653373452964756454520544182

PO_1055958167138486784760996

null

[ "alex_mp_val_agm002239024" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

566685736225890152107460240334599445405271165868689975173859625145122762139869878717988667815436013659599223570243600221364125824852435312487324514611648

CO_5666857362258901521074602

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ge2Rb4Te6

GeRb2Te3

A3B2C

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

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

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

3

12

[ [ 7.231896362795509, 0, 2.2223237422224797 ], [ 2.717926477236631, 7.538939231712027, 2.148443873230963 ], [ 0, 0, 9.82250474 ] ]

[ [ 7.587403353418515, 4.01019450440171, 11.132465133345779 ], [ 2.3624194866136246, 3.528744727310317, 3.0608072221076648 ], [ 5.029492156501013, 1.4918085369150456, 7.736610740970022 ], [ 4.920330683531127, 6.047130694796982, 6.45666161448342 ], [ 6.391510827486509, 0.4231416609491322, 3.8085637854973045 ], [ 3.5583120125456307, 7.115797570762895, 10.384708569956137 ], [ 4.084372093152304, 4.673693530608993, 9.784504362620302 ], [ 5.865450746879836, 2.865245701103034, 4.408767992833139 ], [ 1.736545495706359, 0.26665371302410845, 0.8879187170295737 ], [ 8.21327734432578, 7.272285518687919, 13.305353638423869 ], [ 8.478339051518011, 6.136638861728468, 7.6529426752397685 ], [ 1.4714837885141283, 1.4023003699835597, 6.540329680213673 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "20538", "alex_mp_id": "alex<agm002152641>", "alex_mp_split": "val", "chemical_system": "Ge-Rb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 4852.279686501199, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.664827346801758, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "6342800921766637170798429565688230935420237897791991453886005686508723098101969760786840723737904342846036373414202077727016499679616078613366908307001513", "id": "MD_6342800921766637170798429"}

MD_6342800921766637170798429

2025-07-10T13:10:13

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PO_6479953501274453472814224

null

[ "alex_mp_val_agm002152641" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6560799035243589863531625052981306360281088820266709931296240838948209307702783446832153102340601592107698971689745894338391367646902191878957725986744198

CO_6560799035243589863531625

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Ga4Ni4Sm4

GaNiSm

ABC

[ 62, 62, 62, 62, 31, 31, 31, 31, 28, 28, 28, 28 ]

[ "Ga", "Ni", "Sm" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

12

[ [ 4.361785, 0, 2.670823019409469e-16 ], [ -4.2983241186937393e-16, 7.019696, 4.2983241186937393e-16 ], [ 0, 0, 7.493644 ] ]

[ [ 1.09044625, 0.142345395488, 1.491819660232 ], [ 1.0904462499999998, 3.652193395488, 2.2550023397680006 ], [ 3.2713387499999995, 6.877350604511999, 6.0018243397680004 ], [ 3.27133875, 3.3675026045119996, 5.238641660232 ], [ 1.09044625, 1.25891228064, 4.340386047596 ], [ 1.0904462499999998, 4.7687602806400005, 6.900079952404 ], [ 3.2713387499999995, 5.760783719359999, 3.1532579524040005 ], [ 3.27133875, 2.2509357193599997, 0.5935640475960003 ], [ 1.0904462499999996, 5.573168304368, 4.42507171844 ], [ 1.0904462499999998, 2.0633203043679997, 6.81539428156 ], [ 3.27133875, 1.446527695632, 3.0685722815600003 ], [ 3.2713387499999995, 4.9563756956319995, 0.6782497184400005 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "2291", "alex_mp_id": "mp-1103079", "alex_mp_split": "val", "chemical_system": "Ga-Ni-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 4.183723161062265e-05, "hhi_score": 2463.012650999151, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 91.86105346679688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "9019798248666761838991937322537429003275790179600600430948008760263900860579535020390901379962674197855531036509328150339722575609768744530594366617679336", "id": "MD_9019798248666761838991937"}

MD_9019798248666761838991937

2025-07-10T13:10:13

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PO_1663870176292148879480064

null

[ "alex_mp_val_mp-1103079" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5256919325987882825063843157543649602400406167465846553575316533901416373077224705267423084665844748818377787951436465035016918465474466044050239585220107

CO_5256919325987882825063843

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

NiY2Zn

A2BC

[ 39, 39, 30, 28 ]

[ "Ni", "Y", "Zn" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 3.51321008, 0, 2.1512207396021083e-16 ], [ -3.014225181285365e-16, 4.92260329, 3.014225181285365e-16 ], [ 0, 0, 4.92260329 ] ]

[ [ -1.5071125906426824e-16, 2.461301645, 1.5071125906426824e-16 ], [ 0, 0, 2.461301645 ], [ 1.75660504, 0, 1.0756103698010541e-16 ], [ 1.7566050399999997, 2.461301645, 2.4613016450000003 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9867240229021317369820796159678818083562638664524540975169044860259841684277283861010056908682109342350059227065708294520171166668832604629625933303910230

1

VASP

PBE

null

{"alex_mp_file_key": "15804", "alex_mp_id": "alex<agm001218369>", "alex_mp_split": "val", "chemical_system": "Ni-Y-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -4.581110964832077e-07, "hhi_score": 2234.5018665905304, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.70060729980469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "11832904532516159540508751402554164625196756589808432741176174139882379243002382834787362903914920186419997887480846167375672251485112284895548101195969017", "id": "MD_1183290453251615954050875"}

MD_1183290453251615954050875

2025-07-10T13:10:13

11211619963886032970327419001311222971911348592656650374705777552458927259575545814478827675395681125610268503458671593752066228630790903706822016473274301

PO_1121161996388603297032741

null

[ "alex_mp_val_agm001218369" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8872164602563646698114129515572243758419837786730394785639905568861196840876970110491492468732840179258030913615495991367105598868104904521881561366654526

CO_8872164602563646698114129

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Nd2Ru2Sm3

A3B2C2

[ 60, 60, 62, 62, 62, 44, 44 ]

[ "Nd", "Ru", "Sm" ]

[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]

3

7

[ [ 3.8274267057175257, 0, 0.8884626617361713 ], [ 1.5340391324635994, 5.903356880285033, 2.079837777080574 ], [ 0, 0, 8.68835674 ] ]

[ [ 3.9990634606566995, 3.1225973283267394, 8.837421870815813 ], [ 1.3624023775244256, 2.7807595519582935, 2.8192353080009322 ], [ 1.9137133528587629, 0, 0.44423133086808564 ], [ 2.65655740364773, 1.0809933132005314, 5.932474791932604 ], [ 2.704908434533395, 4.822363567084501, 5.7241823868841415 ], [ 3.3316502531422487, 0.7412207672030846, 3.0242283159275902 ], [ 2.0298155850388766, 5.1621361130819485, 8.632428862889155 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9918993747795863886181944852374224539879804913063100575718113174169302402008284803215407208773577118601726789910887099719388629123893345382188202151755044

1

VASP

PBE

null

{"alex_mp_file_key": "22464", "alex_mp_id": "alex<agm003309711>", "alex_mp_split": "val", "chemical_system": "Nd-Ru-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 5.211131917173507e-07, "hhi_score": 4151.8018400686415, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 80.65111541748047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "6284754046911523249362460077619429965357218593322287826054771723475146793854795931173354472162591845424350773509381020487312829725861902976752298692567616", "id": "MD_6284754046911523249362460"}

MD_6284754046911523249362460

2025-07-10T13:10:13

5150760619456993532655796346145172669765482660915475139886134673285140439290384444544815655169220621583356930815051353460560036182578625877580492981681423

PO_5150760619456993532655796

null

[ "alex_mp_val_agm003309711" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7103392768964767615876963893111936760737810032816437168910012302529494946275674713969256567635937431402047462843502623006315538865982126966280742145197019

CO_7103392768964767615876963

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Al4Au4Mg3

A4B4C3

[ 12, 12, 12, 13, 13, 13, 13, 79, 79, 79, 79 ]

[ "Al", "Au", "Mg" ]

[ 0.36363636363636365, 0.36363636363636365, 0.2727272727272727 ]

3

11

[ [ -3.846732373559068, 0, 0.9766028124787399 ], [ -0.9400351873926512, 6.717527696878087, -3.70269647130132 ], [ 0.9400351873926512, -6.717527696878087, -4.361535388698679 ] ]

[ [ -3.5226128778625445, 0.749056936443773, -5.810957646567519 ], [ -0.3241194956965232, -0.7490569364437718, -1.2766714009537403 ], [ -0.4700175936963256, 3.3587638484390436, -1.85134823565066 ], [ -2.7270636777442885, 0.8646421439353832, -2.6773757762731885 ], [ -0.755292312879751, -3.4684898267476045, -2.9750142872040413 ], [ -1.119668695814779, -0.8646421439353832, -4.410253271248071 ], [ -3.0914400606793166, 3.468489826747606, -4.112614760317218 ], [ -2.7032599869108993, -1.80237495255414, -2.583615545752763 ], [ -1.1434723866481684, 1.8023749525541408, -4.504013501768497 ], [ -1.7318030525892087, -1.3689175436012455, -6.821384080911221 ], [ -1.174894133577208, -5.348610153276842, -4.627780355308718 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "25131", "alex_mp_id": "alex<agm003378837>", "alex_mp_split": "val", "chemical_system": "Al-Au-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -0.000406374220457, "hhi_score": 962.3647978162552, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 80.21956634521484, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "1872951532049738553267823258960469048074318320933110666929586697756004240838434713793805253860583522955333176377658286507844825546510330268755180594277555", "id": "MD_1872951532049738553267823"}

MD_1872951532049738553267823

2025-07-10T13:10:13

1601885819166533065180653589561216010839638222654045594258627463115505452379297518927153044501063542272163613538364323367354484509323321686257738589350028

PO_1601885819166533065180653

null

[ "alex_mp_val_agm003378837" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

13368244936275655054192237686963129105030561890041588228424690854494542329053365208737528754231619421479603446223445352305380520368111275086692799486399363

CO_1336824493627565505419223

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

GaI2La4Pt

A4B2CD

[ 57, 57, 57, 57, 31, 78, 53, 53 ]

[ "Ga", "I", "La", "Pt" ]

[ 0.125, 0.25, 0.5, 0.125 ]

4

8

[ [ 4.26284067, 0, 2.6102370908953295e-16 ], [ -4.640290586820402e-16, 7.578169624174338, -2.27881399408593 ], [ 0, 0, 8.25323604 ] ]

[ [ 2.131420335, 1.6763086264391955, 1.0779234007352931 ], [ 2.1314203349999996, 5.901860997735143, 4.896498645178777 ], [ -1.1841709750038232e-16, 1.9338979627894168, 5.937062830698936 ], [ -3.4561196118165787e-16, 5.644271661384922, 0.03735921521513402 ], [ 2.1314203349999996, 3.789084812087169, -1.1394069970429648 ], [ 0, 0, 0 ], [ 2.131420335, 0, 4.12661802 ], [ -2.320145293410201e-16, 3.789084812087169, 2.9872110229570357 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5049996022883909317136890441785760899905507501134410503156566234202033491448894855936345163944282042149902232534381095199591046828740984103612533480557880

1

VASP

PBE

null

{"alex_mp_file_key": "51756", "alex_mp_id": "alex<agm004814511>", "alex_mp_split": "val", "chemical_system": "Ga-I-La-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0019631579367632, "hhi_score": 4513.384978384024, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.90553283691406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "7468820450016286281058932023111437574482942737375952068007434957190027130734522870487451545403090866054537164234640563989778173887173802264510849687042716", "id": "MD_7468820450016286281058932"}

MD_7468820450016286281058932

2025-07-10T13:10:13

6551260185960271552970198492053625642661945550972957658921526633293906735937140339830858595365810139552739477218226477097269514352481563347577847812809593

PO_6551260185960271552970198

null

[ "alex_mp_val_agm004814511" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9674620946837971006191259086196524707445650130739026121910886766309641175478460387457731938461707967989797019127408692645837570113186545997823552092224416

CO_9674620946837971006191259

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Cl6Cs2HoLi

A6B2CD

[ 55, 55, 3, 67, 17, 17, 17, 17, 17, 17 ]

[ "Cl", "Cs", "Ho", "Li" ]

[ 0.6, 0.2, 0.1, 0.1 ]

4

10

[ [ 2.1636455978217453, 6.119713897216709, 3.7475441050000007 ], [ 2.1636455978217453, 6.119713897216709, -3.747544104999999 ], [ -4.32729119564349, 6.119713897216709, 0 ] ]

[ [ -9.97188286048275e-16, 4.589785422912534, -3.301550202672309e-15 ], [ 4.0775258773401272e-16, 13.769356268737596, 8.051843519707447e-16 ], [ 0, 0, 0 ], [ -7.267324423209978e-17, 9.179570845825067, 5.605646946627043e-17 ], [ 2.153402207195066, 10.702256149154776, 4.779326231055225e-16 ], [ 1.0767011035975333, 7.656885542495356, -1.8649010159964083 ], [ -1.0767011035975316, 10.702256149154776, -1.8649010159964075 ], [ -2.1534022071950654, 7.656885542495356, -3.6581968417298165e-16 ], [ -1.0767011035975316, 10.702256149154774, 1.864901015996408 ], [ 1.0767011035975331, 7.656885542495357, 1.864901015996408 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6437469145425092749786468418942552070784584467743299886875991986870986609483693259659227021948435115042822638965560020469544910548620692907633544576403165

1

VASP

PBE

null

{"alex_mp_file_key": "27023", "alex_mp_id": "alex<agm002159436>", "alex_mp_split": "val", "chemical_system": "Cl-Cs-Ho-Li", "dft_bulk_modulus": NaN, "dft_mag_density": -7.701739168963829e-07, "hhi_score": 3773.643558208136, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.15889549255371, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "10579968480555203292454595499456296675406473618384713867873091929692635105001988864140293346237114874977793169868286936627164486205739869952074530329314939", "id": "MD_1057996848055520329245459"}

MD_1057996848055520329245459

2025-07-10T13:10:13

6807251832515995793799586358427063281479754536699537638890597780884357115070544781738297486477451451538056350233974356592801814850989362666029299115801354

PO_6807251832515995793799586

null

[ "alex_mp_val_agm002159436" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3391537546796017384238173125349005065228087577134422866912196013314567863687915741959328588318252404381848643702588522495122452156398892609673543306497119

CO_3391537546796017384238173

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Al4Y2Zr4

Al2YZr2

A2B2C

[ 39, 39, 40, 40, 40, 40, 13, 13, 13, 13 ]

[ "Al", "Y", "Zr" ]

[ 0.4, 0.2, 0.4 ]

3

10

[ [ 3.44813231, 0, 2.1113720982390347e-16 ], [ -4.901848088114438e-16, 8.00532544, 4.901848088114438e-16 ], [ 0, 0, 8.00532544 ] ]

[ [ 0, 0, 0 ], [ -2.450924044057219e-16, 4.00266272, 4.00266272 ], [ 1.7240661549999998, 5.418423176472275, 1.4157604564722757 ], [ 1.7240661549999996, 6.589564983527725, 5.418423176472276 ], [ 1.7240661549999998, 2.586902263527725, 6.589564983527725 ], [ 1.724066155, 1.4157604564722752, 2.586902263527725 ], [ -4.3232192832676265e-16, 7.060352889139335, 3.0576901691393346 ], [ -3.0295528489040307e-16, 4.9476352708606655, 7.0603528891393355 ], [ -5.786288048468117e-17, 0.9449725508606656, 4.9476352708606655 ], [ -1.8722952392104072e-16, 3.057690169139334, 0.9449725508606658 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12527998070880301902280047991752880923983186292818496143179803976673736055762209648935825794479365665200781863896225506241617432283899548880958621847690417

1

VASP

PBE

null

{"alex_mp_file_key": "25627", "alex_mp_id": "alex<agm002955538>", "alex_mp_split": "val", "chemical_system": "Al-Y-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 1.1725341675616603e-06, "hhi_score": 2334.5944329945087, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 95.56503295898438, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "9824033659204235537726515108137804730619041703735608067482848643355425237699948879445983241374866584602534042715593864652730539513465683937085370917543681", "id": "MD_9824033659204235537726515"}

MD_9824033659204235537726515

2025-07-10T13:10:13

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PO_1864479002273233759190872

null

[ "alex_mp_val_agm002955538" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

13005149889742144511796792705315086685667848097219134630553413087171182004303487752503796288358353007928548575937902369780700243060588355107403879397596705

CO_1300514988974214451179679

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

HfV2

A2B

[ 72, 23, 23 ]

[ "Hf", "V" ]

[ 0.3333333333333333, 0.6666666666666666 ]

2

3

[ [ 0.2834730594806363, -3.0108331525554846, 0.9258858381788561 ], [ 3.024148350854916, 0, -0.9258858381788561 ], [ -0.2834730594806363, 3.0108331525554846, 4.475826451821144 ] ]

[ [ 0, 0, 0 ], [ 2.174422339981736, -0.9334864484595048, 1.700432979827927 ], [ 0.8497260108731804, 0.9334864484595045, 2.775393471993217 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2842756922973784297872977609098547572829635231005197522569279691020512260330712933555954149156778793216363678481137641672760016674877735251078907447797654

1

VASP

PBE

null

{"alex_mp_file_key": "40421", "alex_mp_id": "alex<agm001851782>", "alex_mp_split": "val", "chemical_system": "Hf-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002991153349048, "hhi_score": 2890.707022430833, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 157.68162536621094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "11288307457840845100961628018476939393049686459864017838632976708265762903225584234801192589278465959724265604055253166739730165121576985072277474155421135", "id": "MD_1128830745784084510096162"}

MD_1128830745784084510096162

2025-07-10T13:10:13

1845836691807153762163984379522528715561874209734292831513271857947235162034460259926092749116720211355554803914122856495147346809975389363642576429742771

PO_1845836691807153762163984

null

[ "alex_mp_val_agm001851782" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3634252398360013016047774229209160868578315876434251454733151109460136661558309384113062883304636860010481201503382178912532107171061498585643575929720128

CO_3634252398360013016047774

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

ErNdTm2

A2BC

[ 60, 68, 69, 69 ]

[ "Er", "Nd", "Tm" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 4.98815628, 0, 3.054364810974384e-16 ], [ -3.0651927950713413e-16, 5.00583972, 3.0651927950713413e-16 ], [ 0, 0, 5.00583972 ] ]

[ [ 2.49407814, 0, 1.527182405487192e-16 ], [ 2.49407814, 2.50291986, 2.5029198600000004 ], [ -1.5325963975356707e-16, 2.50291986, 1.5325963975356707e-16 ], [ 0, 0, 2.50291986 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12565158614254904423218030632713615151631267974851434147174382668700742043590147301874808363036642716679578755922496090493362341981343793856183826673738303

1

VASP

PBE

null

{"alex_mp_file_key": "13851", "alex_mp_id": "alex<agm001217372>", "alex_mp_split": "val", "chemical_system": "Er-Nd-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -5.870777376236002e-05, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.5324592590332, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "12746696684299787060778718801596625703100748965246701867327255395108121896285028108556771706513916063294728883432049296932596951976474355732596570388506876", "id": "MD_1274669668429978706077871"}

MD_1274669668429978706077871

2025-07-10T13:10:13

10971739772389007618322633882930193946859412745596109598345534190142189613223068163070994140999082749291031522974089260239915212974181568782249595584728273

PO_1097173977238900761832263

null

[ "alex_mp_val_agm001217372" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9687017614436615366912917342229597718615332222247272899562289643278502591575626428781144588493110815834409365384641939835074904360535632449060975458644857

CO_9687017614436615366912917

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Dy2Ge4La2

DyGe2La

A2BC

[ 57, 57, 66, 66, 32, 32, 32, 32 ]

[ "Dy", "Ge", "La" ]

[ 0.25, 0.5, 0.25 ]

3

8

[ [ 4.07614487, 0, 2.4959188839532023e-16 ], [ -3.644332834320686e-16, 5.95164718, 3.644332834320686e-16 ], [ 0, 0, 8.24799103 ] ]

[ [ -4.796327944813177e-17, 0.7832997968316362, 5.618876585580695 ], [ -3.1647000398393684e-16, 5.168347383168364, 1.4948810705806954 ], [ 2.038072435, 2.2026470688897697, 2.615291553772218 ], [ 2.0380724349999997, 3.7490001111102305, 6.739287068772217 ], [ -2.2079421527433571e-16, 3.605843177446121, 4.451223341847449 ], [ -1.4363906815773287e-16, 2.345804002553879, 0.32722782684744933 ], [ 2.0380724349999997, 5.242667744098009, 3.8105988267906685 ], [ 2.038072435, 0.7089794359019914, 7.9345943417906675 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

161553419817065693606161693850515270220668219587143072384774413495843558193865013536981549891213544334617732512736917864701235154355987557141088659421051

1

VASP

PBE

null

{"alex_mp_file_key": "62654", "alex_mp_id": "alex<agm003628058>", "alex_mp_split": "val", "chemical_system": "Dy-Ge-La", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003597946481022, "hhi_score": 2709.7119523498272, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 59.814334869384766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmc2_1", "hash": "3617049032581984885517355121464949494657729514268272790119168592109044508532133109623381079351198307952148099816872561132747413295034229832948160673310009", "id": "MD_3617049032581984885517355"}

MD_3617049032581984885517355

2025-07-10T13:10:13

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PO_6524066122132442367840771

null

[ "alex_mp_val_agm003628058" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8252299083715539801374298911902396470766114517620291502527789953945404681433188920453422393091975491289362261870863969967114991437926166419791649222700113

CO_8252299083715539801374298

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Rb2Sb2Te6Tm

A6B2C2D

[ 37, 37, 69, 51, 51, 52, 52, 52, 52, 52, 52 ]

[ "Rb", "Sb", "Te", "Tm" ]

[ 0.18181818181818182, 0.18181818181818182, 0.5454545454545454, 0.09090909090909091 ]

4

11

[ [ 3.990254531985285, -6.386855688913158, 1.0798901486263446 ], [ -7.530873576221518, 0, 1.0798901486263446 ], [ 0, 0, -9.26303765 ] ]

[ [ -5.599565442144531, -1.0706404986840938, 1.0798901486263446 ], [ 2.0589463979082985, -5.316215190229064, -8.183147501373655 ], [ 0, 0, -4.631518825 ], [ 0.1807189813078464, -4.275000532417716, -3.5516286763736553 ], [ -3.721338025544078, -2.111855156495443, -3.5516286763736553 ], [ -0.9435058978114029, -1.7019724335408657, -2.2756560047671557 ], [ -0.8078977369882936, -5.94935313626899, -1.1816006750054835 ], [ -2.5971131464248303, -4.684883255372292, -4.8276013479801545 ], [ -4.617517737534767, -3.837451164121347, -1.1816006750054833 ], [ -2.7327213072479397, -0.43750255264416815, -5.921656677741828 ], [ 1.0768986932985347, -2.5494045247918113, -5.921656677741828 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2917003238656721197332590599571988404544777024331755903351522114112878969457031886365668474485690409620574798173978853771704387518467121646484871945574746

1

VASP

PBE

null

{"alex_mp_file_key": "11090", "alex_mp_id": "alex<agm004587412>", "alex_mp_split": "val", "chemical_system": "Rb-Sb-Te-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -3.840290873088611e-07, "hhi_score": 4543.1904715425535, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 17.492536544799805, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "896836091181419911836624227963808567024533034188372790289338611608384877746879506850363050247700206838291587808774877399972574295370958315148040825553984", "id": "MD_8968360911814199118366242"}

MD_8968360911814199118366242

2025-07-10T13:10:13

8238297581550124903135313120852720681327813720145312048369559177464103882614680491288118541334534274271532291245657036248276522120781947539451935014138870

PO_8238297581550124903135313

null

[ "alex_mp_val_agm004587412" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6467906583290484277706138161354507254523645775216528206959947989613981247901583783159560120493153712515215510125899664132415255193815995356130874166293586

CO_6467906583290484277706138

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

B2Ba2Na2O6

BBaNaO3

A3BCD

[ 56, 56, 11, 11, 5, 5, 8, 8, 8, 8, 8, 8 ]

[ "B", "Ba", "Na", "O" ]

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

4

12

[ [ -2.6956019815634304, -4.855573865120717, -0.758679222265703 ], [ -5.553635530231708, 0, -0.758679222265703 ], [ 0, 0, -6.26954803 ] ]

[ [ -6.868546130970963, -4.042886756167732, -2.7823498759215464 ], [ -1.3806913808241754, -0.812687108952985, -5.00455659860986 ], [ -4.124618755897569, -2.4277869325603585, -3.893453237265703 ], [ -4.124618755897569, -2.4277869325603585, -0.7586792222657031 ], [ -6.872233540138735, -4.045057197685441, -5.974071343715501 ], [ -1.3770039716564038, -0.8105166674352762, -1.8128351308159059 ], [ -4.148251399784688, -4.315595206728372, -2.22598455666511 ], [ -2.4626269543370056, -3.3234218098512005, -5.560921917866296 ], [ -4.10098611201045, -0.5399786583923452, -5.560921917866296 ], [ -5.7866105574581335, -1.5321520552695165, -2.22598455666511 ], [ -5.808692344693035, -3.419047481550888, -5.315532310100796 ], [ -2.4405451671021035, -1.4365263835698292, -2.4713741644306118 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8958081307085035012626818200309526311775750416609245540952687687705382123125409808686287054544362089870659853614013007127502838267517832409308527215874406

1

VASP

PBE

null

3.6487

unknown

null

{"alex_mp_file_key": "7534", "alex_mp_id": "mp-6660", "alex_mp_split": "val", "chemical_system": "B-Ba-Na-O", "dft_bulk_modulus": NaN, "dft_mag_density": -2.5303258600650132e-05, "hhi_score": 1702.0715794914292, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.33198928833008, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9405423577507440021653823119003298119332099413582609511896082151258096708610294283624965696857741386852135763226910421147214460085726351740406176264860649", "id": "MD_9405423577507440021653823"}

MD_9405423577507440021653823

2025-07-10T13:10:13

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PO_5645147439324873028922788

null

[ "alex_mp_val_mp-6660" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3753977984602474583051177565221997027520674982779018744544551246946204189808804627203677638406832201266432835204524773981278393958253466532813143589886078

CO_3753977984602474583051177

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Ce2Rb3S6Sc

A6B3C2D

[ 37, 37, 37, 58, 58, 21, 16, 16, 16, 16, 16, 16 ]

[ "Ce", "Rb", "S", "Sc" ]

[ 0.16666666666666666, 0.25, 0.5, 0.08333333333333333 ]

4

12

[ [ 3.7297741259034725, -5.983867455646596, 1.054601315333238 ], [ -7.051091033095905, 0, 1.054601315333238 ], [ 0, 0, -8.0169968 ] ]

[ [ 1.919543856036013, -4.979107833915863, -2.9538970846667616 ], [ -5.240860763228445, -1.004759621730733, -2.953897084666761 ], [ -1.6606584535962163, -2.991933727823298, -2.9538970846667616 ], [ 0.13024991849867718, -3.9859688229453223, 1.054601315333238 ], [ -3.4515668256911107, -1.9978986327012738, 1.0546013153332379 ], [ 0, 0, 0 ], [ -2.425969012517707, -0.38503590078610145, -1.0690209553281236 ], [ -0.827478042299129, -1.4908300128943495, -5.96213260779438 ], [ -0.8953478946747251, -5.598831554860495, -4.8387732140054 ], [ 0.9564920698806259, -2.262454687909966, -1.0690209553281238 ], [ -2.4938388648933034, -4.4930374427522475, 0.054338438460856835 ], [ -4.277808977073058, -3.72141276773663, -4.8387732140054 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6405031064466958766808980081660002955208804790989903088036336681577607660972642144674741906968090342587768582417354881311100152391333033764140157259668200

1

VASP

PBE

null

{"alex_mp_file_key": "35334", "alex_mp_id": "alex<agm004640475>", "alex_mp_split": "val", "chemical_system": "Ce-Rb-S-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0059121116356981, "hhi_score": 3620.0243604848174, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.51382064819336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "13296562404843013872995980414405132070359952920499144812519238579281507942176085443981179664941549515362645261942340614247412575311269416928910077102832589", "id": "MD_1329656240484301387299598"}

MD_1329656240484301387299598

2025-07-10T13:10:13

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PO_8454436924210399714024660

null

[ "alex_mp_val_agm004640475" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8424537740814265655184905412405035360779565618081541911723558293945877932539584983174195241419990694179582586796599495499355207072940983139827036908729205

CO_8424537740814265655184905

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ge2Ni8Pt4

GeNi4Pt2

A4B2C

[ 28, 28, 28, 28, 28, 28, 28, 28, 32, 32, 78, 78, 78, 78 ]

[ "Ge", "Ni", "Pt" ]

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

3

14

[ [ 4.820648213104631, 0, 1.8791936374395082 ], [ 0.7136946253291224, 5.404788782048765, 2.5858906158115365 ], [ 0, 0, 6.85696073 ] ]

[ [ 4.782548172132725, 0.3235578966289006, 3.6083137131959555 ], [ 2.5847248681687423, 4.292010169541037, 3.4700123146583617 ], [ 0.9877411369320434, 0.15864071175604152, 4.197458744273164 ], [ 1.3867291139268945, 1.1235006324935568, 6.636952664816793 ], [ 3.5005936554476036, 4.122525613860019, 5.825299391924513 ], [ 2.0185206952067807, 3.2991269594474764, 7.880305643058974 ], [ 4.398619630633, 2.6519779807865533, 9.465641849587932 ], [ 2.4579721564226826, 0.9491679272271542, 2.150172691627689 ], [ 1.1127524421494697, 3.499037773577037, 5.553888301102208 ], [ 5.067259780569343, 4.876396632997184, 10.77093532191562 ], [ 3.9786950781214934, 1.7981360428408037, 7.113353163353888 ], [ 2.8554834138800484, 1.914998115646823, 4.533378536819916 ], [ 0.6600983346893237, 2.560033497606638, 3.062203041024286 ], [ 3.9754122284315, 4.91323588952718, 8.23819232383059 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8826967225224738707372336644711744147842108874013071278938049862510336010780560707836837018718965499307556050314416114094632568128247124421834733963102899

1

VASP

PBE

null

{"alex_mp_file_key": "64640", "alex_mp_id": "alex<agm003457439>", "alex_mp_split": "val", "chemical_system": "Ge-Ni-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0090697895937464, "hhi_score": 5792.44808062598, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 197.8158264160156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P1", "hash": "8690445398976818850539447502599703817178172424066173005819959659978629804708800815143900246793182938593448275747464466547075974107555463339746489959274979", "id": "MD_8690445398976818850539447"}

MD_8690445398976818850539447

2025-07-10T13:10:13

6664404859079091557445659533617806256909295556537351559585454307735768109608471543819939333465616519510162068942251468252689861332422237868412286183761901

PO_6664404859079091557445659

null

[ "alex_mp_val_agm003457439" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10178757534254546054890196214678187406580855261209942230137813585999879161134809854200460253804401378394893498859603085344584429014864729964210594008638501

CO_1017875753425454605489019

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ga2I8Ti

A8B2C

[ 22, 31, 31, 53, 53, 53, 53, 53, 53, 53, 53 ]

[ "Ga", "I", "Ti" ]

[ 0.18181818181818182, 0.7272727272727273, 0.09090909090909091 ]

3

11

[ [ 7.081774288822481, 0, 0.8319303716298267 ], [ 0.8183983325998587, 8.481145668176032, 1.7272688066529491 ], [ 0, 0, 8.69385215 ] ]

[ [ 0, 0, 0 ], [ 5.218091275572902, 6.846125132450965, 8.947493862926011 ], [ 2.6820813458494377, 1.6350205357250664, 2.305557465356763 ], [ 1.697359553230881, 2.195372968045354, 8.52099975788892 ], [ 2.2291248527432623, 7.7061111829175974, 3.9943687390007057 ], [ 6.202813068191459, 6.285772700130678, 2.7320515703938555 ], [ 1.8801921971414326, 3.232510644885147, 4.1561463324714305 ], [ 5.6710477686790774, 0.775034485258434, 7.25868258928207 ], [ 2.48955064087308, 6.9284509349602965, 8.727182713701927 ], [ 5.41062198054926, 1.5526947332157353, 2.5258686145808498 ], [ 6.019980424280907, 5.248635023290885, 7.096904995811346 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "55805", "alex_mp_id": "alex<agm003521678>", "alex_mp_split": "val", "chemical_system": "Ga-I-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": -1.4480443787274533e-05, "hhi_score": 4336.344954528081, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 3.940321922302246, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "5675527889916535805154726344883419986113402957428629460431150303256979757491995176935409415797712263959783242062553123953114045314205413560581587329914428", "id": "MD_5675527889916535805154726"}

MD_5675527889916535805154726

2025-07-10T13:10:13

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PO_4168738673697408135208638

null

[ "alex_mp_val_agm003521678" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4323784442294110711226314684138917355610181110487449314163479167736316485698797642527883103778811903800688176963280801278207184272283016758097379014740861

CO_4323784442294110711226314

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Er2IO8Tb

A8B2CD

[ 65, 68, 68, 53, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Er", "I", "O", "Tb" ]

[ 0.16666666666666666, 0.08333333333333333, 0.6666666666666666, 0.08333333333333333 ]

4

12

[ [ -0.04622024760570838, 5.00256341289658, 3.063317377086361e-16 ], [ 5.00277693, 0, 3.063317377086361e-16 ], [ 0, 0, -6.81511126 ] ]

[ [ 0, 0, -3.40755563 ], [ 2.4782783411971456, 2.50128170644829, -5.093447185498129 ], [ 2.4782783411971456, 2.50128170644829, -1.7216640745018699 ], [ 0, 0, 0 ], [ 0.8736351404342425, 4.091167595569824, -1.412202139385537 ], [ 1.3385190738263482, 1.35094320013977, -6.81511126 ], [ 4.082921541960048, 0.9113958173267575, -1.412202139385537 ], [ 4.082921541960048, 0.9113958173267575, -5.402909120614462 ], [ 3.6180376085679433, 3.651620212756811, 4.472135874747775e-16 ], [ 0.8736351404342425, 4.091167595569824, -5.402909120614462 ], [ 1.5430596132094414, 1.557382283628213, -3.40755563 ], [ 3.4134970691848503, 3.4451811292683683, -3.4075556299999996 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "12348", "alex_mp_id": "alex<agm004904797>", "alex_mp_split": "val", "chemical_system": "Er-I-O-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -1.6517959805337765e-05, "hhi_score": 2943.5878763190717, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 112.00114440917967, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "4089435723602791822707722313123523968375773851089683093247087472273336554104408537087740183286593266946149860033052758374562155980612764595724787260747588", "id": "MD_4089435723602791822707722"}

MD_4089435723602791822707722

2025-07-10T13:10:13

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PO_7412651153788662078991474

null

[ "alex_mp_val_agm004904797" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11853959638819020497196323131826546770330952632652956385966271868995440866991128984724460244510506726656031348853608814065852235209923614465445633940921150

CO_1185395963881902049719632

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

AlAs4Ca2Ni3

A4B3C2D

[ 20, 20, 13, 28, 28, 28, 33, 33, 33, 33 ]

[ "Al", "As", "Ca", "Ni" ]

[ 0.1, 0.4, 0.2, 0.3 ]

4

10

[ [ 4.09966012, 0, 2.510317821775027e-16 ], [ -2.510317821775027e-16, 4.09966012, 2.510317821775027e-16 ], [ 0, 0, 10.29798739 ] ]

[ [ 2.04983006, 0, 2.454572665148494 ], [ -1.2551589108875135e-16, 2.04983006, 7.843414724851506 ], [ 2.04983006, 2.04983006, 5.148993695 ], [ 0, 0, 5.148993695 ], [ 2.04983006, 0, 9.029472961930013 ], [ -1.2551589108875135e-16, 2.04983006, 1.268514428069986 ], [ 2.04983006, 2.04983006, 2.510317821775027e-16 ], [ 0, 0, 0 ], [ 2.04983006, 0, 6.660912897718134 ], [ -1.2551589108875135e-16, 2.04983006, 3.6370744922818656 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9052859329674685057439122329731879428347513370041173528829305952604018544491649978874915808653642337395766908025946976652110134413718695705953868408117901

1

VASP

PBE

null

{"alex_mp_file_key": "56795", "alex_mp_id": "alex<agm004531837>", "alex_mp_split": "val", "chemical_system": "Al-As-Ca-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": -4.807012641858262e-07, "hhi_score": 2762.1719112632154, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 80.10734558105469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "11425566027345894391928652463138403051973402140607184476905433519520811093717718884710840007011757393732121589847925290938945841749333457874409150665858658", "id": "MD_1142556602734589439192865"}

MD_1142556602734589439192865

2025-07-10T13:10:13

7822453995620271792279176568216897687358567824896164367515805537259409368057204496560014757474276852374842836284692719704696802760319391803962146720356407

PO_7822453995620271792279176

null

[ "alex_mp_val_agm004531837" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2748342539243414641956935948343350633464042965077085248534975796842085205192996374903111291190236285873957240776442922921641660736870102787833715119110238

CO_2748342539243414641956935

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Hf6InO

A6BC

[ 72, 72, 72, 72, 72, 72, 49, 8 ]

[ "Hf", "In", "O" ]

[ 0.75, 0.125, 0.125 ]

3

8

[ [ 1.207512616001839, -5.288903008725998, 1.004460282294522 ], [ -5.4249960141473395, 0, 1.004460282294522 ], [ 0, 0, -5.51720239 ] ]

[ [ -0.7874809338520454, -4.8436568147144605, 0.013925197653235587 ], [ -4.69328374277178, -1.2045393037705927, -0.7768553575447406 ], [ -0.8141089142576303, -1.8458422763079785, -4.473413063619371 ], [ 0.4758003446262808, -4.084363704955406, -2.731426467866215 ], [ -3.4300024642934557, -0.4452461940115378, -3.522207023064191 ], [ -3.40337448388787, -3.4430607324180196, 0.9651312382084158 ], [ -2.10874169907275, -2.644451504362999, -1.7541409127054777 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3997073421016649594723068657669433732666391009012285106589223905695063815925067501834691321741558567290067937552765875903102511298794740538217343778848303

1

VASP

PBE

null

{"alex_mp_file_key": "58794", "alex_mp_id": "alex<agm003762612>", "alex_mp_split": "val", "chemical_system": "Hf-In-O", "dft_bulk_modulus": NaN, "dft_mag_density": -1.066764515316155e-05, "hhi_score": 2514.716947031073, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 130.2615966796875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "12492952843605182819846166961411145553209849280596025478124544659233641242952919890321999410599060803953235316681397721597795658111334627236644379204420609", "id": "MD_1249295284360518281984616"}

MD_1249295284360518281984616

2025-07-10T13:10:13

7534458005818220106728750535731135763320767024472325755591228915184333111422406525677946343436392066942884795041606114291808917264032797967894289132108236

PO_7534458005818220106728750

null

[ "alex_mp_val_agm003762612" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4819027697231630202867485585751499467180052347659005022563054022719362467628685097073278579691294275798374182963945177148790573694055770884787649513420999

CO_4819027697231630202867485

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

B4Be2Co10Ti4

B2BeCo5Ti2

A5B2C2D

[ 22, 22, 22, 22, 4, 4, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 5, 5, 5, 5 ]

[ "B", "Be", "Co", "Ti" ]

[ 0.2, 0.1, 0.5, 0.2 ]

4

20

[ [ 2.89737977, 0, 1.7741334306223973e-16 ], [ -5.111322955637622e-16, 8.34742386, 5.111322955637622e-16 ], [ 0, 0, 8.34742386 ] ]

[ [ -8.968185163183604e-17, 1.464615784637269, 5.638327714637269 ], [ -4.2145044393192616e-16, 6.88280807536273, 2.709096145362731 ], [ -1.6588429615004502e-16, 2.7090961453627305, 1.4646157846372692 ], [ -3.452479994137171e-16, 5.638327714637269, 6.882808075362731 ], [ 0, 0, 0 ], [ -2.555661477818811e-16, 4.17371193, 4.17371193 ], [ 1.448689885, 0.5767845341558165, 1.7683666020865494 ], [ 1.4486898849999996, 7.770639325844183, 6.57905725791345 ], [ 1.4486898849999996, 6.579057257913449, 0.576784534155817 ], [ 1.4486898849999998, 3.5969273958441828, 5.9420785320865495 ], [ 1.448689885, 1.7683666020865494, 7.770639325844183 ], [ 1.4486898849999998, 4.750496464155816, 2.405345327913451 ], [ 1.4486898849999996, 5.9420785320865495, 4.750496464155816 ], [ 1.4486898849999998, 2.4053453279134507, 3.596927395844183 ], [ 1.448689885, 0, 4.17371193 ], [ 1.4486898849999998, 4.17371193, 3.4427281931300096e-16 ], [ -3.1891191299611723e-16, 5.208226783725007, 1.034514853725008 ], [ -1.9222038256764495e-16, 3.139197076274992, 7.3129090062749915 ], [ -4.47786530349526e-16, 7.3129090062749915, 5.208226783725007 ], [ -6.334576521423615e-17, 1.0345148537250077, 3.1391970762749923 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7787146437107692138816635114986233202635702357406429625398439861370041602709021930246697663818719642674724439818270635027568423573286582191319246157082549

1

VASP

PBE

null

{"alex_mp_file_key": "19836", "alex_mp_id": "alex<agm005130707>", "alex_mp_split": "val", "chemical_system": "B-Be-Co-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": -3.995781210891532e-06, "hhi_score": 2441.7621311897506, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 229.6534576416016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "10903426273631666844157801399411121050718830209761186286766297827855832552141615701964409798871859327868121263866085815919820054289723193355690470205426820", "id": "MD_1090342627363166684415780"}

MD_1090342627363166684415780

2025-07-10T13:10:13

6363814273148625427360179530599177681253697198886154848421297582379819386811456153260652533393009301264425473560355630552233609221437247018850732164003920

PO_6363814273148625427360179

null

[ "alex_mp_val_agm005130707" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4317480921965949805029255333696119301931294963385247383146952432288308447530075132168118586995783359581707793362225539054934739980188384252492798641988993

CO_4317480921965949805029255

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Li2Ni4Sn4

LiNi2Sn2

A2B2C

[ 3, 3, 28, 28, 28, 28, 50, 50, 50, 50 ]

[ "Li", "Ni", "Sn" ]

[ 0.2, 0.4, 0.4 ]

3

10

[ [ 4.24439617, 0, 2.5989430919518925e-16 ], [ -3.031914108115569e-16, 4.951491499796522, -1.2257559358104828 ], [ 0, 0, 7.98151006 ] ]

[ [ 3.1832971274999995, 4.359085698441931, 0.9498732585583851 ], [ 1.0610990425, 0.5924058013545905, 5.805880865631132 ], [ 3.1832971274999995, 4.286600170682515, 3.607956401382001 ], [ 1.0610990425, 0.6648913291140068, 3.1477977228075162 ], [ 3.1832971275, 1.5733001791425665, 7.026981445333649 ], [ 1.0610990424999998, 3.3781913206539556, -0.2712273211441321 ], [ 3.1832971274999995, 3.9637335625511882, 6.180621966125496 ], [ 1.0610990425, 0.9877579372453338, 0.5751321580640207 ], [ 3.1832971275, 1.7415329456081232, 4.200908534094908 ], [ 1.0610990424999998, 3.2099585541883995, 2.554845590094609 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5793954035441088571228345659072242769093555940054669213928330056938292582978097381705306976886983877864206184964236441697060448500151711311546183825312521

1

VASP

PBE

null

{"alex_mp_file_key": "5869", "alex_mp_id": "alex<agm003394257>", "alex_mp_split": "val", "chemical_system": "Li-Ni-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -7.332949365756355e-05, "hhi_score": 1617.4373417060174, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.16687774658203, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "7925834982318769483784822307708171219263910624388943838633122082747178042719045704671231291601551010494553895154425545372541786816160245434642507251998986", "id": "MD_7925834982318769483784822"}

MD_7925834982318769483784822

2025-07-10T13:10:13

4503226161830473848102969469717690823529237096005261658058949304052003218633806518304042155527649741177082881842544404327997140423081802223963954383009902

PO_4503226161830473848102969

null

[ "alex_mp_val_agm003394257" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

165674370008178525470235758113641872293337173290792163617133006126586342360900157067346755335660793872760027746292403721583014514747538125565914778673644

CO_1656743700081785254702357

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

B4Ho2Os5

A5B4C2

[ 67, 67, 5, 5, 5, 5, 76, 76, 76, 76, 76 ]

[ "B", "Ho", "Os" ]

[ 0.36363636363636365, 0.18181818181818182, 0.45454545454545453 ]

3

11

[ [ -4.941117013337878, 0, -2.336092800972078 ], [ -2.470558505351032, -4.882385708388787, -1.1680463994993147 ], [ -4.941117013337878, 0, 4.0574817390279225 ] ]

[ [ -5.638471087847252, 0, -0.8611051292707838 ], [ -4.243762938828506, 0, 2.5824940673266283 ], [ -6.746749748991475, -1.513929476923196, 1.4830374908887443 ], [ -5.606042783035316, -3.3684562314655913, -0.9296949523322144 ], [ -3.1354842274558, -1.513929476923196, 0.23835147113995536 ], [ -9.217308304570988, -3.3684562314655913, 0.31499106741657434 ], [ -4.941117012678925, -2.4411928541943935, 0.860694469521285 ], [ -1.235279252675516, -2.4411928541943935, -0.5840231997496573 ], [ -7.411675520006817, 0, 2.8894353385418836 ], [ -3.705837759344456, -2.4411928541943935, -1.752069600235696 ], [ -7.411675519347865, -2.4411928541943935, -0.30735193096475477 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "57391", "alex_mp_id": "alex<agm002254821>", "alex_mp_split": "val", "chemical_system": "B-Ho-Os", "dft_bulk_modulus": NaN, "dft_mag_density": 1.0820700565542075e-06, "hhi_score": 7373.597712294971, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 203.839111328125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fmmm", "hash": "5949517405863169425465314168384105076348989139397418186090924990978021053210028477045216261988691973798113653968712709558193796277210029378572377117646009", "id": "MD_5949517405863169425465314"}

MD_5949517405863169425465314

2025-07-10T13:10:13

5180634046732008129730726730656566049711349963841745930406093357177808703403369320076335201219668450539714769417954702477455699855362036759679757158549964

PO_5180634046732008129730726

null

[ "alex_mp_val_agm002254821" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10552666075422298313098887728755419935592244240918883109592331530957024571146106038132948138472476186247990453995180405365168596993687626427356511566344214

CO_1055266607542229831309888

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

As4Pd4Sr2

As2Pd2Sr

A2B2C

[ 38, 38, 33, 33, 33, 33, 46, 46, 46, 46 ]

[ "As", "Pd", "Sr" ]

[ 0.4, 0.4, 0.2 ]

3

10

[ [ 0.19493603842872614, -4.360494402772961, 0.9224242393910527 ], [ 4.364849538723254, 0, -0.9224242393910527 ], [ -0.19493603842872614, 4.360494402772961, 9.865875300608948 ] ]

[ [ 2.789865453622901, -1.6469668464469358, 2.41315639747283 ], [ 1.5749840851003538, 1.6469668464469365, 7.452718903136117 ], [ 1.1399463942879948, -1.0901236006932404, 5.39414977 ], [ 4.078249090395586, -0.29969917857450656, 8.509701337207407 ], [ 0.28660044832766807, 0.2996991785745071, 1.356173963401541 ], [ 3.2249031444352587, 1.0901236006932402, 4.471725530608947 ], [ 2.182424769361627, 0, 10.327087420304474 ], [ 0.7948267536006551, 0.8311533584581698, 3.761066919488572 ], [ 4.462317557937617, -2.1802472013864804, -0.4612121196955263 ], [ 3.570022785122599, -0.8311533584581694, 6.104808381120375 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

13144530672679439234167301698518936171787082605050710886287967996050518604658962651335460031153169385875555060475494666926297228645480072104040231935251558

1

VASP

PBE

null

{"alex_mp_file_key": "20831", "alex_mp_id": "alex<agm002136114>", "alex_mp_split": "val", "chemical_system": "As-Pd-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 2.0941628325852232e-08, "hhi_score": 5696.057234325672, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 80.99378204345703, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "2259902426285666989369234664013373902565321757849460390989390990958511670269497107386979035069006953509536451104738859086595786621820071545875321709536901", "id": "MD_2259902426285666989369234"}

MD_2259902426285666989369234

2025-07-10T13:10:13

7547412715437603658739515031099429847927784181688590855981549425596620463001679660938801003124285395353139957363614320415147711656645792918707394667681866

PO_7547412715437603658739515

null

[ "alex_mp_val_agm002136114" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10682344349788249075002544032366434667674967535693598444179341592693432020980766004546817232987845248922127975179031009867701040791682670721310511054186459

CO_1068234434978824907500254

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ge4Ir3RhTb2

A4B3C2D

[ 65, 65, 32, 32, 32, 32, 77, 77, 77, 45 ]

[ "Ge", "Ir", "Rh", "Tb" ]

[ 0.4, 0.3, 0.1, 0.2 ]

4

10

[ [ 4.22153826, 0, 2.5849466587935433e-16 ], [ -2.5849466587935433e-16, 4.22153826, 2.5849466587935433e-16 ], [ 0, 0, 10.20134613 ] ]

[ [ 2.11076913, 0, 2.5084305247460343 ], [ -1.2924733293967716e-16, 2.11076913, 7.692915605253965 ], [ 2.11076913, 2.11076913, 2.5849466587935433e-16 ], [ 0, 0, 0 ], [ 2.11076913, 0, 6.437762074070641 ], [ -1.2924733293967716e-16, 2.11076913, 3.7635840559293583 ], [ 0, 0, 5.100673065 ], [ 2.11076913, 0, 8.871382047106934 ], [ -1.2924733293967716e-16, 2.11076913, 1.3299640828930661 ], [ 2.11076913, 2.11076913, 5.100673065 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3748288792219733138566431979401470340460518411605952417336290325948231476887731850918630311007300388993565602736189237476496126885671215008054251605003416

1

VASP

PBE

null

{"alex_mp_file_key": "41386", "alex_mp_id": "alex<agm004512272>", "alex_mp_split": "val", "chemical_system": "Ge-Ir-Rh-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001576505272709, "hhi_score": 5907.1141485590615, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 138.0987091064453, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "4373544350432412025513999244150126320609198230351884135146966159474698843575995503348647176866433566648404803099898040837352774955447976340531948123415286", "id": "MD_4373544350432412025513999"}

MD_4373544350432412025513999

2025-07-10T13:10:13

1013162723320103872388705810212539140646567137173121522252254064233797969481688224149006587767174221996599103165585599203234622125292842557313943554681152

PO_1013162723320103872388705

null

[ "alex_mp_val_agm004512272" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8727153454355158065076648234452912191203547990116769427879262218145633008657227721673290403144708356985576723672113938456797285759963564834191574059995179

CO_8727153454355158065076648

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

CuLiSb2Sr

A2BCD

[ 38, 3, 29, 51, 51 ]

[ "Cu", "Li", "Sb", "Sr" ]

[ 0.2, 0.2, 0.4, 0.2 ]

4

5

[ [ 0.582682090762392, -4.268765591814309, 1.584423641517383 ], [ 4.308349811326026, 0, -1.584423641517383 ], [ -0.582682090762392, 4.268765591814309, 5.065400248482618 ] ]

[ [ 0, 0, 0 ], [ 1.2227579755221043, -1.0671913979535774, 3.3249119450000006 ], [ 3.085591835803921, 1.0671913979535772, 1.7404883034826184 ], [ 2.9237935522768197, -1.5863857332038866, 1.300527938525247 ], [ 1.384556259049206, 1.586385733203885, 3.7648723099573718 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

603078612662270998590185497336556420779956844067698758069312678119313952642883204078273650764093993637277547905041717986159364936890243493524163333284348

1

VASP

PBE

null

{"alex_mp_file_key": "62572", "alex_mp_id": "alex<agm005021233>", "alex_mp_split": "val", "chemical_system": "Cu-Li-Sb-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -3.59135799483605e-05, "hhi_score": 3025.9399890943587, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.00402069091797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "9313417743850980126661921181426441619095145808911450005078406355642065933155099346515337486258287083906375631553227240367237466846678401562274546003603427", "id": "MD_9313417743850980126661921"}

MD_9313417743850980126661921

2025-07-10T13:10:13

10201097132533861187141637141001564009673243261887693301652159021881403969178133282409759674864782725614006046551841872260359549595254890241395983344106357

PO_1020109713253386118714163

null

[ "alex_mp_val_agm005021233" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9698397670742477045397814679329782813611803513068795536416945952367954322227875705718205451091589348908026399161554239460408406320867444617140347032377594

CO_9698397670742477045397814

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

FeI3Ni2Sm6

A6B3C2D

[ 62, 62, 62, 62, 62, 62, 26, 28, 28, 53, 53, 53 ]

[ "Fe", "I", "Ni", "Sm" ]

[ 0.08333333333333333, 0.25, 0.16666666666666666, 0.5 ]

4

12

[ [ 6.721980529493867, 0, 1.9616761509921188 ], [ 3.360990262768261, 6.070131556662756, 0.9808380754124462 ], [ 0, 0, 8.33154325 ] ]

[ [ 8.589594995597, 4.114257532123406, 4.033663413185901 ], [ 4.966774146184757, 0, 8.251474499914886 ], [ 1.4933757966651269, 1.9558740245393498, 7.240394063218663 ], [ 5.2286047315536335, 1.9558740245393498, 3.052825337719573 ], [ 1.7552063833091103, 0, 2.041744901077232 ], [ 4.854366060708495, 4.114257532123406, 8.221232138684991 ], [ 0, 0, 0 ], [ 3.3609902640866913, 2.0254779771509255, 0.9808380754681595 ], [ 6.721980528175436, 4.044653579511831, 1.9616761509364056 ], [ 3.360990263425911, 4.05260557325369, 5.146609700440236 ], [ 6.721980528836217, 2.017525983409066, 6.1274477759643275 ], [ 3.3609902647469334, 0, 5.146609700496059 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12700130998513620102636801815436597175314811919483647676595153975168307426915673908691315954786050709581672307173303616600488827544339656626138756341657876

1

VASP

PBE

null

{"alex_mp_file_key": "43266", "alex_mp_id": "alex<agm004647277>", "alex_mp_split": "val", "chemical_system": "Fe-I-Ni-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003838890092977, "hhi_score": 3350.2960737294525, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 22.494916915893555, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11561856003172834347761972149873574533585218006613899481788677617697380110192049051274822336643040383483023475149363939212058080908674599575412581633010322", "id": "MD_1156185600317283434776197"}

MD_1156185600317283434776197

2025-07-10T13:10:13

4519897545106423293532494874697588947621362862790493778218318176753015427838197889749229590055487247106777212214586224123955630364152487634295483162287836

PO_4519897545106423293532494

null

[ "alex_mp_val_agm004647277" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

13352254695617264343334212201934521880678992999614534630498816837735811046284234244732360915966357814391734846547172178324518923137578712851254779196115898

CO_1335225469561726434333421

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

In5K2Tl5

A5B5C2

[ 19, 19, 81, 81, 81, 81, 81, 49, 49, 49, 49, 49 ]

[ "In", "K", "Tl" ]

[ 0.4166666666666667, 0.16666666666666666, 0.4166666666666667 ]

3

12

[ [ 5.31202748, 0, 3.2526787251823905e-16 ], [ -3.994346184586205e-16, 6.52326236, 3.994346184586205e-16 ], [ 0, 0, 11.72307809 ] ]

[ [ -1.9971730922931024e-16, 3.26163118, 1.9971730922931024e-16 ], [ 0, 0, 5.861539045 ], [ -1.9971730922931024e-16, 3.26163118, 3.9460427146378994 ], [ 0, 0, 9.732590870327103 ], [ 0, 0, 1.990487219672898 ], [ -1.9971730922931024e-16, 3.26163118, 7.7770353753621 ], [ 2.65601374, 0, 1.6263393625911953e-16 ], [ 2.65601374, 3.26163118, 5.861539045 ], [ 2.6560137399999997, 4.900504238434449, 3.033733434595251 ], [ 2.65601374, 1.6227581215655518, 8.68934465540475 ], [ 2.65601374, 1.6227581215655518, 3.0337334345952507 ], [ 2.6560137399999997, 4.900504238434449, 8.68934465540475 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11391065117910650676998359840744303239109180965413487515750071010706967892713360291687259814525790649398557019879143982575232014620175195876474408449285691

1

VASP

PBE

null

{"alex_mp_file_key": "9839", "alex_mp_id": "alex<agm003373221>", "alex_mp_split": "val", "chemical_system": "In-K-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 2.3262960921033546e-07, "hhi_score": 4989.629257047725, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 27.11396026611328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmm", "hash": "692627101066007559563059750106551092957381805581548561482710810991809700028717348353565010406278631010861447610308226082560594093760421820016895055544675", "id": "MD_6926271010660075595630597"}

MD_6926271010660075595630597

2025-07-10T13:10:13

6087968736705988601487622725124044558571491550353390589944323046445303791295143135183486656982589403736670876811516831639688327288034349182673283058834619

PO_6087968736705988601487622

null

[ "alex_mp_val_agm003373221" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

720663850551704541932927128531532262273740649449460097203653688407055785416187936150599907250500271041387359049198077532021502563112940195544486457157060

CO_7206638505517045419329271

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

F9K3MgV2

A9B3C2D

[ 19, 19, 19, 12, 23, 23, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]

[ "F", "K", "Mg", "V" ]

[ 0.6, 0.2, 0.06666666666666667, 0.13333333333333333 ]

4

15

[ [ -2.9400637100000004, -5.09233972320945, -7.201079223481584e-16 ], [ -2.9400637099999996, 5.09233972320945, 3.600539611740792e-16 ], [ 0, 0, -7.20380809 ] ]

[ [ -2.9400637100000004, -1.6974465744031506, -4.811694646685589 ], [ 0, 0, 0 ], [ -2.9400637100000004, 1.6974465744031495, -2.392113443314412 ], [ 0, 0, -3.601904045 ], [ -2.9400637100000004, -1.6974465744031506, -1.2484264254242812 ], [ -2.9400637100000004, 1.6974465744031495, -5.955381664575719 ], [ -1.4287784392550462, 0.8249056165162336, -4.756835847128216 ], [ -4.451348980744954, 0.8249056165162341, -4.756835847128217 ], [ -2.9400637099999996, 3.44252849017698, -4.756835847128215 ], [ -2.9400637100000004, -3.4425284901769815, -2.4469722428717846 ], [ -1.4287784392550467, -0.824905616516234, -2.446972242871784 ], [ -4.451348980744954, -0.8249056165162335, -2.4469722428717846 ], [ -4.410095565000001, -2.546169861604725, -7.203808090000001 ], [ -2.94006371, 0, -1.8002698058703966e-16 ], [ -4.410095565, 2.546169861604725, -7.20380809 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "20290", "alex_mp_id": "alex<agm004677371>", "alex_mp_split": "val", "chemical_system": "F-K-Mg-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0278933394632996, "hhi_score": 3521.513267667912, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 68.40716552734375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "5104472055998890021442491382683288116396147861928880526755371443783078712041205037925077804837364792546741503182270637260741455293988571392512638691851889", "id": "MD_5104472055998890021442491"}

MD_5104472055998890021442491

2025-07-10T13:10:13

11267100536739856774744744517858598901909141386848130194190132759273075089022079498824940898866750877534406323316087245775356086848241339233608801165153053

PO_1126710053673985677474474

null

[ "alex_mp_val_agm004677371" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9698948242390964999464446708300568961691285157813025388830541402416289026191127347680586554611156912173863891168973194016936620353314903894921400723895758

CO_9698948242390964999464446

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

AgHgLiPr

ABCD

[ 3, 59, 47, 80 ]

[ "Ag", "Hg", "Li", "Pr" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 1.4783498693055372, 4.181404870208766, 2.5605770850000003 ], [ 1.4783498693055372, 4.181404870208766, -2.5605770849999994 ], [ -2.956699738611074, 4.181404870208766, 0 ] ]

[ [ 5.503042175959509e-16, 6.272107305313148, 1.6787853518440697e-15 ], [ 0, 0, 0 ], [ -2.220446049250313e-16, 3.1360536526565737, 7.906069321439445e-16 ], [ 2.220446049250313e-16, 9.408160957969724, 1.1724595833095817e-15 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5522781486495694076895748803940799055100204716047288838380020980509835236152063624497469017188809362835871306888848632231942796114846766205402834768939584

1

VASP

PBE

null

{"alex_mp_file_key": "14701", "alex_mp_id": "alex<agm001350437>", "alex_mp_split": "val", "chemical_system": "Ag-Hg-Li-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002317162559041, "hhi_score": 2714.862586437175, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.71393203735352, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "4056432526494963124464313062809576449219804618416006668562403480449318358116859682206971973736798662775402941908193434663891400955582732464562037976197631", "id": "MD_4056432526494963124464313"}

MD_4056432526494963124464313

2025-07-10T13:10:13

6338673060528317629640516297012972984767983102104241538740895346121604777826123618516652487306634220279766899871318302434669054960136512623907892334635146

PO_6338673060528317629640516

null

[ "alex_mp_val_agm001350437" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5640224176147629336078762715808752351114713364828193705258495637319779257176956387775926475090412611494327153178682024513934548624106913908596998615346890

CO_5640224176147629336078762

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Bi2Hg2Na6

BiHgNa3

A3BC

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

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

[ 0.2, 0.2, 0.6 ]

3

10

[ [ 5.41821859, 0, 3.3177020266620927e-16 ], [ -3.6774366174121083e-16, 6.005709760516229, -1.9558117765744003 ], [ 0, 0, 8.83953376 ] ]

[ [ 1.3545546475, 1.245915479281456, 5.874068825131546 ], [ 1.3545546474999999, 4.992758225186199, 6.491003994116381 ], [ 4.0636639425, 1.9583699454308112, 3.9139369292495183 ], [ 4.0636639425, 4.7597942812347735, 1.0096531582940544 ], [ 4.0636639425, 1.0129515353300296, 0.39271798930921836 ], [ 1.3545546474999999, 4.047339815085418, 2.9697850541760817 ], [ 1.3545546474999999, 2.793283776394875, -0.13864047761521114 ], [ 4.0636639425, 3.2124259841213543, 7.022362461040812 ], [ 1.3545546475, 0.7628414101265246, 2.4009094202265255 ], [ 4.0636639425, 5.2428683503897044, 4.482812563199075 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1648713166749194645686787552222857546458671006269154316263699825917661373405762772929413746774400614692936385164934405448398805928980261766902918391010523

1

VASP

PBE

null

{"alex_mp_file_key": "9305", "alex_mp_id": "alex<agm003708506>", "alex_mp_split": "val", "chemical_system": "Bi-Hg-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 2.0859362389137227e-08, "hhi_score": 3991.719020647447, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.653032302856445, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "5958915800726941728261737316124611089021247145590461981063340429043656331376641265217225782282679421400183797929999067289593784707281662464501837483367151", "id": "MD_5958915800726941728261737"}

MD_5958915800726941728261737

2025-07-10T13:10:13

8787547573414511987060492632500345196542797494008027969329535906478223255703040519582836561571271569065260749451007229196323325585330665387546305199962312

PO_8787547573414511987060492

null

[ "alex_mp_val_agm003708506" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11162399918390692927643591688326883163932581522420991927461470408240467099288043151836406068213236119566209622344464484256318602090820120601444341371932454

CO_1116239991839069292764359

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Li2NdTbTe4

A4B2CD

[ 3, 3, 65, 60, 52, 52, 52, 52 ]

[ "Li", "Nd", "Tb", "Te" ]

[ 0.25, 0.125, 0.125, 0.5 ]

4

8

[ [ 4.41270943, 0, 2.7020052395084205e-16 ], [ -4.334548183101342e-16, 7.078854386618612, -2.5409323251835496 ], [ 0, 0, 7.63946393 ] ]

[ [ 2.206354715, 3.539427193309306, -1.2704661625917746 ], [ -2.167274091550671e-16, 3.539427193309306, 2.5492658024082253 ], [ 2.206354715, 0, 3.819731965 ], [ 0, 0, 0 ], [ 2.2063547149999994, 5.2324973964231445, 3.779846775427456 ], [ 2.206354715, 1.8463569901954675, 1.3186848293889948 ], [ -1.1161872053198897e-16, 1.822872041305334, 5.048041711945654 ], [ -3.2183609777814524e-16, 5.255982345313278, 0.05048989287079582 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "61355", "alex_mp_id": "alex<agm004832430>", "alex_mp_split": "val", "chemical_system": "Li-Nd-Tb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 1.858625135428546e-05, "hhi_score": 4228.758152991479, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.74910354614258, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "1047757258710302663216434355735179751333682223388105772316668099258197129525474322457496508215008249407242282009726841059724578049212913990213828344239318", "id": "MD_1047757258710302663216434"}

MD_1047757258710302663216434

2025-07-10T13:10:13

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PO_2231648036717682323681404

null

[ "alex_mp_val_agm004832430" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8442370789644967137441298077246058628351292020667055130206261349226500275704365144029222900725894668852157466534218170211950141667442117528912133300018258

CO_8442370789644967137441298

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

CdLiTm2

A2BC

[ 3, 69, 69, 48 ]

[ "Cd", "Li", "Tm" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 3.66236309, 0, 2.242550617741955e-16 ], [ -3.184658780340749e-16, 5.20094248, 3.184658780340749e-16 ], [ 0, 0, 5.20094248 ] ]

[ [ 1.8311815449999997, 2.60047124, 2.6004712400000005 ], [ -1.5923293901703744e-16, 2.60047124, 1.5923293901703744e-16 ], [ 0, 0, 2.60047124 ], [ 1.831181545, 0, 1.1212753088709774e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "16302", "alex_mp_id": "alex<agm001211500>", "alex_mp_split": "val", "chemical_system": "Cd-Li-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 8.45343827618896e-05, "hhi_score": 2674.155721216476, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.537315368652344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "7379757962210400507400125056687553391529309207481331146127194607835719679915256216528094364216112358452961799401555059623426034236184680249534016778487784", "id": "MD_7379757962210400507400125"}

MD_7379757962210400507400125

2025-07-10T13:10:13

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PO_9179309182104947161147814

null

[ "alex_mp_val_agm001211500" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3227551197416476450238331400753412763822497104666191782197938917308490298031418444939025368845592492827053596967144680048138917666107994781211354656379256

CO_3227551197416476450238331

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

DySc2Tb3Te6

A6B3C2D

[ 65, 65, 65, 66, 21, 21, 52, 52, 52, 52, 52, 52 ]

[ "Dy", "Sc", "Tb", "Te" ]

[ 0.08333333333333333, 0.16666666666666666, 0.25, 0.5 ]

4

12

[ [ 4.171305542488448, 0, -0.9503735747912194 ], [ 0.44923726282411247, -8.396014834585356, 1.9717571426817366 ], [ -4.171305542488448, 0, -8.67899761520878 ] ]

[ [ -1.8610341398321677, -4.198007417292678, -8.168305831263522 ], [ 0.7500630605784, -1.4317961704638216, -6.3372530269452 ], [ -0.3008257977542872, -6.9642186641215345, -1.3203610203730627 ], [ 2.085652771244224, 0, -0.4751867873956097 ], [ 0.9912868257682717, -5.614807297740151, -5.2784924018151615 ], [ -0.5420495629441594, -2.7812075368452054, -2.379121645503101 ], [ -0.9741485261794288, -7.607135355945518, -4.275656697556446 ], [ 1.6306511793823744, -4.81863562833603, -2.4722443662481357 ], [ 1.4233857890035413, -0.7888794786398378, -3.3819573497618163 ], [ 0.08891732058487545, -2.115250836952745, 0.39026906223134306 ], [ 0.3603199422392365, -6.280763997632611, -8.047883109549606 ], [ -1.1814139165582629, -3.577379206249326, -5.185369681070128 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "45179", "alex_mp_id": "alex<agm004614147>", "alex_mp_split": "val", "chemical_system": "Dy-Sc-Tb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001907745241976, "hhi_score": 4106.133766375468, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.83005142211914, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "7130304343126162972822645275108906127616897383892760439971434502571597680306982174419316065255836197936182329908640075960231476880807411262850697182186121", "id": "MD_7130304343126162972822645"}

MD_7130304343126162972822645

2025-07-10T13:10:13

10039679505152727358792393823129613326019261668679163311346646871738462143413719972413850268427674631467401179121272794471711715853586728172449404674428

PO_1003967950515272735879239

null

[ "alex_mp_val_agm004614147" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

964151111488045896027750395805671106523911061995177207627944963802054497525529358665880064301235154456597873993043126390803992025526478429571837801823653

CO_9641511114880458960277503

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Ce5Zn

A5B

[ 58, 58, 58, 58, 58, 30 ]

[ "Ce", "Zn" ]

[ 0.8333333333333334, 0.16666666666666666 ]

2

6

[ [ 3.2213025, 0, 1.9724788978551834e-16 ], [ -3.205863543553451e-16, 5.235572486345448, -1.702954690449573 ], [ 0, 0, 8.89961257 ] ]

[ [ -2.1079987102213326e-16, 3.4426231492851707, 1.684405308723193 ], [ -1.0978648333321183e-16, 1.7929493370602767, 5.5122525708272345 ], [ 1.6106512499999999, 2.617786243172724, -0.8514773452247864 ], [ 1.61065125, 0.8374380913954829, 2.5746238905129015 ], [ 1.6106512499999999, 4.398134394949965, 4.622033989037527 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

819600531788643590244681527843918215964684243244074926723158147161913743169264372162692880412472759534583285261718892591935754370913870808186788276921243

1

VASP

PBE

null

{"alex_mp_file_key": "7455", "alex_mp_id": "alex<agm001193461>", "alex_mp_split": "val", "chemical_system": "Ce-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0022060246589881, "hhi_score": 2997.53012118973, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 72.92337799072266, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "1699192214054661418542130646305778970899008834770506704968044983510099682904505458866559753711691033209933466476383299852390620001801687999803765902460610", "id": "MD_1699192214054661418542130"}

MD_1699192214054661418542130

2025-07-10T13:10:13

11403716218632098482827964820950236477292463025435697024552506944613417661770826840579749072083362668000430375547344834633107799135115998547333573045625674

PO_1140371621863209848282796

null

[ "alex_mp_val_agm001193461" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2516309234932350232092907012233604812450585881452532007583362424453365432885420228980343991215344508661403557292403458824449896324041993295671600763095233

CO_2516309234932350232092907

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

La2Rh2Zn

A2B2C

[ 57, 57, 30, 45, 45 ]

[ "La", "Rh", "Zn" ]

[ 0.4, 0.4, 0.2 ]

3

5

[ [ 4.019669876540108, 0, 1.6651469534673038 ], [ 1.317908249190429, 4.907760063074175, 2.467670585541882 ], [ 0, 0, 5.64910516 ] ]

[ [ 4.138151555847713, 3.434704812265776, 7.012688979071216 ], [ 1.1994265698828241, 1.4730552508083987, 2.76923371993797 ], [ 0, 0, 0 ], [ 2.9932931828917106, 3.66230130179403, 4.107607403855941 ], [ 2.3442849428388266, 1.2454587612801453, 5.674315295153246 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "42782", "alex_mp_id": "alex<agm002193788>", "alex_mp_split": "val", "chemical_system": "La-Rh-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 8.320027049776467e-05, "hhi_score": 4793.8628267470685, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 89.97573852539062, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "3233216699558243387968652695166251197920350213446947451739222456127471370822003524618702526071023117595652713418185117772472304250993629440053873435529108", "id": "MD_3233216699558243387968652"}

MD_3233216699558243387968652

2025-07-10T13:10:13

1656440729124316875427059434691212354751960312362326492929417647047146657492065887749107879729565290281739356116099120726854499918627013331700506242737946

PO_1656440729124316875427059

null

[ "alex_mp_val_agm002193788" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3661903666401133951736396404884826038167168699547406258815880853280904953196389391638680642449987954564387511114720992457664109444378582709472642805453952

CO_3661903666401133951736396

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Al2Cd2Ga8

AlCdGa4

A4BC

[ 13, 13, 48, 48, 31, 31, 31, 31, 31, 31, 31, 31 ]

[ "Al", "Cd", "Ga" ]

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

3

12

[ [ 3.11347241, 0, 1.906452010570048e-16 ], [ -1.5567362042619084, 7.355353004400196, 4.603623299739938e-16 ], [ 0, 0, 10.09846349 ] ]

[ [ 1.5567362208026874, 2.3451040355911226, 7.7023359226381904 ], [ -1.5064595827322765e-8, 5.010248968809073, 2.65310417763819 ], [ 1.5567362209919449, 4.231122610109656, 5.231751677072165 ], [ -1.525385323285328e-8, 3.1242303942905396, 0.18251993207216496 ], [ 6.350731442893449e-12, 0.06328736964164043, 2.7083993243240334 ], [ 1.5567362057317409, 7.292065634758555, 7.757631069324035 ], [ 1.5567362211376765, 5.683391898961028, 0.23340285808995845 ], [ -1.539958484502493e-8, 1.6719611054391679, 5.282634603089958 ], [ 1.5567362052522251, 2.5135188913511035, 2.7711351198939447 ], [ 4.858660437555354e-10, 4.841834113049092, 7.820366864893945 ], [ 6.732214527394935e-10, 6.708898089982347, 5.19546759479869 ], [ 1.5567362050648703, 0.646454914417849, 0.14623584979869017 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1763900963876632159337595057382758884669822030925555696028486086445473763158985294871067627992441349075884136070855068738201900658909429672555458009265584

1

VASP

PBE

null

{"alex_mp_file_key": "47700", "alex_mp_id": "alex<agm003753250>", "alex_mp_split": "val", "chemical_system": "Al-Cd-Ga", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002148958745955, "hhi_score": 1680.6995567012336, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 56.69534683227539, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "8438101326300144525288778778694190960117308176872500638005288185527557669215771397065783876241682776752470633046202135036386116761970726366366651699356103", "id": "MD_8438101326300144525288778"}

MD_8438101326300144525288778

2025-07-10T13:10:13

13210860272122374059874201352045775437567277785884877348902018242459408627493125615088879356122718869294065123913241749760205338824465756562025097124839821

PO_1321086027212237405987420

null

[ "alex_mp_val_agm003753250" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10891757951025032532086374675110457184565502517817643851102129873159252310764433841093126548107852100610494589062879219080284229432719270969796272424006831

CO_1089175795102503253208637

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

CeNdTm

ABC

[ 58, 60, 69 ]

[ "Ce", "Nd", "Tm" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

[ [ -1.7666419500000003, -3.059913616182556, -4.3270248186138767e-16 ], [ -1.7666419499999995, 3.059913616182556, 2.1635124093069383e-16 ], [ 0, 0, -8.70802731 ] ]

[ [ -1.7666419500000001, 1.019971205394185, -5.763723802354307 ], [ -1.7666419500000003, -1.0199712053941856, -8.692665391942157 ], [ 0, 0, -2.959665425703538 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3730280029644617337263592977427569844505622477122052017511574707936598837727902484827467644556629813880430654360480712935967351401283455591941130232747025

1

VASP

PBE

null

{"alex_mp_file_key": "12362", "alex_mp_id": "alex<agm001276111>", "alex_mp_split": "val", "chemical_system": "Ce-Nd-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0038375250555261, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.231082916259766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P3m1", "hash": "10373509770865013642690844784581336716010674353729684409095583793461297489758736267307610673750342770286524125243194566432951626287052339148672804738332989", "id": "MD_1037350977086501364269084"}

MD_1037350977086501364269084

2025-07-10T13:10:13

1932017784549447992994729839278772176807378010832443708626983904724769828339857846725448147500870992376392991125293720490861171606767009752248022256863939

PO_1932017784549447992994729

null

[ "alex_mp_val_agm001276111" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

709481050923184724648312135811911830455587555036630244701414423282290461927332857065303306167269623001116631904530171397933699388221450083870089287425871

CO_7094810509231847246483121

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

AgAuEr4Ru2

A4B2CD

[ 68, 68, 68, 68, 47, 44, 44, 79 ]

[ "Ag", "Au", "Er", "Ru" ]

[ 0.125, 0.125, 0.5, 0.25 ]

4

8

[ [ -2.1389713459680757, -4.194648544796567, -1.4238834964979443 ], [ -4.708532131486036, 0, -1.4238834964979443 ], [ 0, 0, -8.4970853 ] ]

[ [ -2.570613542792119, -1.5747082702492237, -8.493604101534904 ], [ -5.989680082689831, -3.6691624802201863, -5.684437991041947 ], [ -0.857823394764281, -0.5254860645763806, -5.660414301953942 ], [ -4.276889934661993, -2.6199402745473432, -2.851248191460985 ], [ 0, 0, 0 ], [ -5.132706737007242, -3.144197139314157, -8.518298111345942 ], [ -1.7147967404468714, -1.0504514054824106, -2.8265541816499473 ], [ -3.4237517387270557, -2.0973242723982835, -5.672426146497944 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

10950717104545653877712784085573961811974811550984296168847286471296718781809659509483746029909586101308253148023668206647150649073078560939522302193839566

1

VASP

PBE

null

{"alex_mp_file_key": "62938", "alex_mp_id": "alex<agm004791530>", "alex_mp_split": "val", "chemical_system": "Ag-Au-Er-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": -8.281589711126102e-05, "hhi_score": 3434.588998223706, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 113.64562225341795, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11951736496373032194806118738472354322584594987138130485614532598112053513724615808449076933745945686045568929211289261360980373575270842867182166000856036", "id": "MD_1195173649637303219480611"}

MD_1195173649637303219480611

2025-07-10T13:10:13

1927287017154419867321958931925949284922925809262464176777945745539017653286708465789564802069282520017015157742243305818692370025095179132480645871820890

PO_1927287017154419867321958

null

[ "alex_mp_val_agm004791530" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9307745812627887659900135476989054099675439267521134232912475993247651503602867568860931660413245251079626259687301160255097417854459752783324066086105386

CO_9307745812627887659900135

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Cs2K3O6W

A6B3C2D

[ 55, 55, 19, 19, 19, 74, 8, 8, 8, 8, 8, 8 ]

[ "Cs", "K", "O", "W" ]

[ 0.16666666666666666, 0.25, 0.5, 0.08333333333333333 ]

4

12

[ [ -6.28606315742976, 0, -1.190029203509989 ], [ -2.027140125099329, -5.69215219832975, -3.4096176262670674 ], [ -2.027140125099329, -5.69215219832975, 3.6491483937329328 ] ]

[ [ -7.643402352227583, -3.811370109981411, -1.078954447165983 ], [ -8.983004212830595, -7.572934286678088, -1.0615731923881302 ], [ -4.878605605696016, -4.873442832453734, 1.5140010063700533 ], [ -5.4617378019324025, -6.510861564205767, -2.4644994424141777 ], [ -6.183741766363873, -8.538228297494625, 1.3493249788444048 ], [ 0, 0, 0 ], [ -7.1839757491109575, -6.069703944652098, 0.8829100655066912 ], [ -3.526232194153795, -6.685273775127391, 2.837424605662571 ], [ -3.1563676585174614, -5.314600452007401, -1.8334085015508168 ], [ -5.613247459733219, -1.6591432859891335, -0.35534486614647903 ], [ -8.84125133857395, -10.391182819861857, -0.13877464797376282 ], [ -4.727095947895199, -9.725161110670367, -0.595153569897646 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5534634090367224120589911767405894705352961167539955479280279092724042568077837918309025932451329406093750870788843442300104531793776629282963385968520740

1

VASP

PBE

null

{"alex_mp_file_key": "52893", "alex_mp_id": "alex<agm004625796>", "alex_mp_split": "val", "chemical_system": "Cs-K-O-W", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0039588327346288, "hhi_score": 4944.471605535155, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.685298919677734, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3449653212329537325028895453110777363628231477712169468689324802989518637537581686525528830301914838783871814708782598982674508950634926328616043484124734", "id": "MD_3449653212329537325028895"}

MD_3449653212329537325028895

2025-07-10T13:10:13

6260715457713386438796319725060513445331570873491456248966671801699363752286071799870764137954593753030397213206018008390495905836052948632283537676318601

PO_6260715457713386438796319

null

[ "alex_mp_val_agm004625796" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6584561198818490315444510136058720161836723038570794872311851736431853189357384098174033873783325436801417432490297523844854567530290687766644165557867372

CO_6584561198818490315444510

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Al2Br2La2Si2

AlBrLaSi

ABCD

[ 57, 57, 13, 13, 14, 14, 35, 35 ]

[ "Al", "Br", "La", "Si" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

8

[ [ -2.063593277299171, -3.68336110339854, -0.6328085430420497 ], [ -4.222033423854392, 0, -0.6328085430420497 ], [ 0, 0, -14.40089035 ] ]

[ [ -0.500907500304026, -0.29353050868926683, -11.058887242793718 ], [ -5.784719200849537, -3.3898305947092733, -4.60762019329038 ], [ -4.333238448786868, -2.5392666018622094, -14.291750420249661 ], [ -1.9523882523666949, -1.1440945015363306, -1.3747570158344364 ], [ -3.9595659241491994, -2.3202954621337675, -2.383964668345925 ], [ -2.326060777004364, -1.3630656412647728, -13.282542767738173 ], [ -4.9671171876847255, -2.9107179148552627, -10.062576760468088 ], [ -1.3185095134688376, -0.7726431885432775, -5.603930675616009 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1970413119289621668001613333863401587802509872923324966837543569462212021330267185942999603710508395088965483719004926338595912773333586810717797520385210

1

VASP

PBE

null

{"alex_mp_file_key": "45882", "alex_mp_id": "alex<agm005216652>", "alex_mp_split": "val", "chemical_system": "Al-Br-La-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 6.100989762007396e-05, "hhi_score": 3786.420386695408, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.34025955200195, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "3438483065479419360369278175667162629543983927350119227608790733582625709456906363950026620556221706656562055592724434305780646469940348943035499970269081", "id": "MD_3438483065479419360369278"}

MD_3438483065479419360369278

2025-07-10T13:10:13

2613893487342967516762211668265446774820985435081783117317483612377190876723811682761586931864929098373347019124530341486314782719256594633069894775939902

PO_2613893487342967516762211

null

[ "alex_mp_val_agm005216652" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10171528008353335319285391340559200351325013990425430431487647521789686593415125835343913113481456630702314844788577265433831039198978598591630859884444192

CO_1017152800835333531928539

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Cl5In4Mn

A5B4C

[ 25, 49, 49, 49, 49, 17, 17, 17, 17, 17 ]

[ "Cl", "In", "Mn" ]

[ 0.5, 0.4, 0.1 ]

3

10

[ [ -5.587485284781514, 0, -2.48605459813546 ], [ -2.7937426407997785, -6.872491349013436, -1.2430272981554673 ], [ -5.587485284781514, 0, 5.03599646186454 ] ]

[ [ -5.986986739028251, 0, 4.858245223754436 ], [ -10.428011425780095, -3.949623183649994, 0.7869262696513403 ], [ -7.2243232300568625, -1.9144190586586902, 1.1085881448898078 ], [ -6.80693612295923, -4.958072290354746, 0.17049760009391304 ], [ -3.603247927235996, -2.9228681653634423, 0.4921594753323816 ], [ -8.104131651706611, -4.491428959433204, 3.3478273230966566 ], [ -4.553580527681044, -0.5193446872068835, 2.8899037922290303 ], [ -9.283178741946067, -6.353146661806552, -1.524278610986944 ], [ -5.732627617920501, -2.381062389580232, -1.9822021418545688 ], [ -8.178093223398452, 0, 3.8833504235284044 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7668151758708683035753706774533244216063756101902050761339816276399028630896951535870458708809390803274296420259160899778144253808029726569160429108481323

1

VASP

PBE

null

{"alex_mp_file_key": "26519", "alex_mp_id": "alex<agm003660903>", "alex_mp_split": "val", "chemical_system": "Cl-In-Mn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0172290920253301, "hhi_score": 1855.9310133889207, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 14.064334869384766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4", "hash": "5159462716779385356613239114223895616359817140071020611451211629504858093681471763166755037121432479181594996586122139441010727918472341336668020882805100", "id": "MD_5159462716779385356613239"}

MD_5159462716779385356613239

2025-07-10T13:10:13

1737437418775030737162574305133320183124460735242815943240980973477536132857354405735939145057914095166380601670057670136320799252466862883991416142988532

PO_1737437418775030737162574

null

[ "alex_mp_val_agm003660903" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7473361447891520168196368586547368272952145084121501451899944080129205181922198758636398868717634778745291279384104857849137341298060887114333780014502462

CO_7473361447891520168196368

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Nd2Pb2Pt15

A15B2C2

[ 60, 60, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 82, 82 ]

[ "Nd", "Pb", "Pt" ]

[ 0.10526315789473684, 0.10526315789473684, 0.7894736842105263 ]

3

19

[ [ -0.6423532140670352, -7.051628839977165, -0.709981772829274 ], [ -7.080825301362825, 0, -0.709981772829274 ], [ 0, 0, -7.11633059 ] ]

[ [ -4.965804990806414, -4.534015835178976, -5.488617405017394 ], [ -2.757373524623447, -2.5176130047981897, -3.0476767306411534 ], [ -7.402001908396343, -3.5258144199885826, -1.064972659243911 ], [ -3.5404126506814126, 0, -0.354990886414637 ], [ 0, 0, -3.558165295 ], [ -4.7341490911190744, 0, -2.8331278361680003 ], [ -7.293709385049313, -2.3370001289338735, -5.703166299490547 ], [ -2.776145340624298, -4.714628711043292, -0.709981772829274 ], [ -7.510294431743373, -4.714628711043292, -3.5431096089972742 ], [ -4.947033174805562, -2.3370001289338735, -7.826312362829274 ], [ -2.346676210243751, 0, -4.993184526661273 ], [ -2.9399105787970528, -5.817429983643208, -3.2494317440685236 ], [ -6.060143589237738, -2.4000469794848995, -3.2494317440685236 ], [ -2.6286113022420685, -2.4000469794848995, -6.354097072225503 ], [ -4.783267936632809, -1.2341988563339572, -5.286862391590024 ], [ -1.6630349261921225, -4.651581860492266, -5.286862391590024 ], [ -5.094567213187792, -4.651581860492266, -2.182197063433044 ], [ -6.898453800361863, -6.298616000225169, -7.62474033242812 ], [ -0.8247247150679979, -0.7530128397519967, -0.9115538032304277 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11479981299738924524170948615778996187522824954655553371628150363286834344602582925398815081978341640687679954004954698825402995598653450304502789096855641

1

VASP

PBE

null

{"alex_mp_file_key": "59599", "alex_mp_id": "alex<agm003300924>", "alex_mp_split": "val", "chemical_system": "Nd-Pb-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -0.00010225931904, "hhi_score": 7789.491516456774, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 172.4237518310547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "4104206757280166558818018481822393675516867820489848619596335338209836542232486208540609102420251850519431487843430192269961093055484553372304321439380064", "id": "MD_4104206757280166558818018"}

MD_4104206757280166558818018

2025-07-10T13:10:13

10411537929038796807980894778021287931799139118280147739144256002183221674239053287265468887848182266410001043453903703884677743310639277416051568605701003

PO_1041153792903879680798089

null

[ "alex_mp_val_agm003300924" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9029626472702132285036155853303051667633844223759289126851829387569839555514847000827429608572346117619256574375226920420553352970079746565145250816014128

CO_9029626472702132285036155

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

MnNiPt6

A6BC

[ 25, 28, 78, 78, 78, 78, 78, 78 ]

[ "Mn", "Ni", "Pt" ]

[ 0.125, 0.125, 0.75 ]

3

8

[ [ 3.9010774, 0, 2.3887209755680394e-16 ], [ -2.3887209755680394e-16, 3.9010774, 2.3887209755680394e-16 ], [ 0, 0, 7.84470985 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 3.922354925 ], [ 1.9505386999999998, 1.9505387, 2.3887209755680394e-16 ], [ 1.9505386999999998, 1.9505387, 3.9223549250000005 ], [ 1.9505387, 0, 1.975119551528011 ], [ 1.9505387, 0, 5.869590298471989 ], [ -1.1943604877840197e-16, 1.9505387, 1.975119551528011 ], [ -1.1943604877840197e-16, 1.9505387, 5.869590298471989 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

3223411474504244114604741101454832271527582447830914129280771155618392838254546744691217088769986775814510799325018400624241820488448664718360142670136237

1

VASP

PBE

null

{"alex_mp_file_key": "48570", "alex_mp_id": "alex<agm003774352>", "alex_mp_split": "val", "chemical_system": "Mn-Ni-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 0.039883206064443, "hhi_score": 8440.320702307225, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 225.8560791015625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "12708724029778618667581676038128156857926724642084457848301380687039539889233649101149021866673384114915238999795889341260021446528751825292278339207529017", "id": "MD_1270872402977861866758167"}

MD_1270872402977861866758167

2025-07-10T13:10:13

5124779904191858179926357895192995014664662707741404102861069038555972320042260388486562053047292451182006727938054282425692036880377407074895424706334073

PO_5124779904191858179926357

null

[ "alex_mp_val_agm003774352" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

13086910962846866297719294702393817972486361186324431852873855091333281729483962115367616301794460625189846045857471149242526593829197035864839930577713384

CO_1308691096284686629771929

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Al4Au2Hf2

Al2AuHf

A2BC

[ 72, 72, 13, 13, 13, 13, 79, 79 ]

[ "Al", "Au", "Hf" ]

[ 0.5, 0.25, 0.25 ]

3

8

[ [ 4.06335262, 0, 2.488085889945006e-16 ], [ -2.0308426952231047, 5.1659418747679755, 3.398879037869182e-16 ], [ 0, 0, 6.80629788 ] ]

[ [ -0.006673331783988485, 4.551505729712029, 1.7015744700000004 ], [ 2.0391832565608836, 0.6144361450559468, 5.10472341 ], [ 0.0005515394128679215, 1.2343617749262783, 0.3843061752137617 ], [ 2.0319583853640273, 3.931580099841697, 6.4219917047862385 ], [ 2.0319583853640273, 3.931580099841697, 3.7874551152137617 ], [ 0.0005515394128679215, 1.2343617749262783, 3.0188427647862386 ], [ 2.0387364194986466, 2.375134918856579, 1.7015744700000004 ], [ -0.006226494721751438, 2.7908069559113966, 5.10472341 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6849432773852442731172211036573439537040469724744596716283155685326012290956780611202851774421300663284317584839832344846120810027019815542576342011782611

1

VASP

PBE

null

{"alex_mp_file_key": "34064", "alex_mp_id": "alex<agm002248153>", "alex_mp_split": "val", "chemical_system": "Al-Au-Hf", "dft_bulk_modulus": NaN, "dft_mag_density": -0.00012324449115, "hhi_score": 1665.046423765602, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 122.63655853271484, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "9615713161994399634086619598262508094179509461519584680935180048621477358699986517423185980161372591836240333418523622411735605037206444869709056788666974", "id": "MD_9615713161994399634086619"}

MD_9615713161994399634086619

2025-07-10T13:10:13

8372469349573530837387590865378094782050562456769110112115617501018681145212322020592671180033190581539432344462460285755998883973018218423415179456001905

PO_8372469349573530837387590

null

[ "alex_mp_val_agm002248153" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

4300163095943733707247685181164349630602694314338401907099616420605898083488310310473892848049085090142449637298541589821291084404474275345145989321601914

CO_4300163095943733707247685

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

AgCuMgRh

ABCD

[ 12, 29, 47, 45 ]

[ "Ag", "Cu", "Mg", "Rh" ]

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 1.2739690951082292, 3.603328744692474, 2.2065792000000006 ], [ 1.2739690951082292, 3.603328744692474, -2.2065791999999997 ], [ -2.547938190216458, 3.603328744692474, 0 ] ]

[ [ 4.440892098500626e-16, 8.107489675558067, 5.321766138877137e-16 ], [ 6.767782312825283e-16, 2.7024965585193548, 2.220446049250313e-16 ], [ 7.26967174260069e-16, 5.404993117038712, -4.586979684972897e-17 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2611284454363067042677897068670174476561771477134831355699571981019909668824694324607355373287067276964951529800726324704543024880079254011211462694655004

1

VASP

PBE

null

{"alex_mp_file_key": "42594", "alex_mp_id": "alex<agm001340251>", "alex_mp_split": "val", "chemical_system": "Ag-Cu-Mg-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 3.806917777861133e-05, "hhi_score": 3622.3761128935416, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 111.41017150878906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "11143463190711686832084856261975038983721347168124806690723450695521693464711049937696155938806415741129577821120492822798374250490425766920499883061259318", "id": "MD_1114346319071168683208485"}

MD_1114346319071168683208485

2025-07-10T13:10:13

2495526308283522223283789629895778507825184992466333309160197338278430610741755140130505421255688672663065354068933031614446903832266300103733000442709381

PO_2495526308283522223283789

null

[ "alex_mp_val_agm001340251" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8700407940785357392111311494400193396457514260121881788902888268531231210873019221698620621855649760344494524893380834803701726464346646090628407232006464

CO_8700407940785357392111311

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Cl6Cu2Rb2

Cl3CuRb

A3BC

[ 37, 37, 29, 29, 17, 17, 17, 17, 17, 17 ]

[ "Cl", "Cu", "Rb" ]

[ 0.6, 0.2, 0.2 ]

3

10

[ [ 3.95957885, 0, 2.424542782312029e-16 ], [ -0.1021352181289586, 8.428897072726595, 5.16158980203219e-16 ], [ 0, 0, 8.68941601 ] ]

[ [ 3.9065107740964597, 3.5313104509754645, 2.1723540025000005 ], [ -0.04906714222541822, 4.897586621751131, 6.517062007500001 ], [ 1.946988191041811, 7.250243852052316, 2.1723540025000005 ], [ 1.9104554408292305, 1.1786532206742797, 6.517062007500001 ], [ 1.9216999598892759, 2.6023716506888124, 8.27476568052465 ], [ 1.935743671981766, 5.826525422037784, 0.4146503294753506 ], [ 1.9216999598892759, 2.6023716506888124, 4.75935833447535 ], [ 1.935743671981766, 5.826525422037784, 3.9300576755246506 ], [ -0.03574408566754984, 8.394321146911476, 2.1723540025000005 ], [ 3.8931877175385914, 0.03457592581511959, 6.517062007500001 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "4782", "alex_mp_id": "alex<agm003704835>", "alex_mp_split": "val", "chemical_system": "Cl-Cu-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0068617109193031, "hhi_score": 3006.053502957245, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 12.906521797180176, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "6668221012952501883344621844940415018522475890786518127790972311822817726545634697619326828043575771519463915741339929008668688741497705244417645381460097", "id": "MD_6668221012952501883344621"}

MD_6668221012952501883344621

2025-07-10T13:10:13

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PO_1077160594035398455167742

null

[ "alex_mp_val_agm003704835" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1900540330675849260084573671742975409230642239862423806096640387609653013619122967885041033901769078894952261781193430415719155272910805524528356525041840

CO_1900540330675849260084573

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

K3MnNd2Se6

A6B3C2D

[ 19, 19, 19, 60, 60, 25, 34, 34, 34, 34, 34, 34 ]

[ "K", "Mn", "Nd", "Se" ]

[ 0.25, 0.08333333333333333, 0.16666666666666666, 0.5 ]

4

12

[ [ 6.923293643741623, 0, 2.135949093866056 ], [ 3.46164682463038, 6.375707012218466, 1.0679745479966452 ], [ 0, 0, 8.05354132 ] ]

[ [ 3.4616468583083697, 4.2074465616432, 5.094745218314674 ], [ 6.923293610063633, 2.168260450575265, 6.162719743548028 ], [ 3.4616468218708114, 0, 5.094745206933029 ], [ 3.4616468228007324, 2.1484894468874454, 1.0679745472914464 ], [ 6.923293645571271, 4.22721756533102, 2.135949094571255 ], [ 0, 0, 0 ], [ 8.821168862742645, 4.390817697207985, 4.379496429783542 ], [ 5.3354508546990695, 0, 8.149581951274518 ], [ 1.5637716056293571, 1.984889315010481, 6.8779685320791595 ], [ 5.3595220398304875, 1.984889315010481, 3.3115218824491492 ], [ 1.5878427890425528, 0, 2.0399084625915385 ], [ 5.025418428541515, 4.390817697207985, 7.945943079413553 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "13072", "alex_mp_id": "alex<agm004638625>", "alex_mp_split": "val", "chemical_system": "K-Mn-Nd-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0112508017630572, "hhi_score": 2929.8274030719936, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 28.97773170471192, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11920662915084349056041506800157736150156194552591308383485292447957851993729032474043869991184509693866867003109519637239411900811724352526839616579450430", "id": "MD_1192066291508434905604150"}

MD_1192066291508434905604150

2025-07-10T13:10:13

6019095476336236775873394545228037918612237859559747340914373905802721620970511428912913135854780882921730546146386393285711050842359245653712422677942743

PO_6019095476336236775873394

null

[ "alex_mp_val_agm004638625" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12004160376732711799395894689746185782376779698231794178895599144434862250834753910432807738067884991898516362300705102157387740348543451703532513094209743

CO_1200416037673271179939589

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ga4Sc2Tm6

Ga2ScTm3

A3B2C

[ 69, 69, 69, 69, 69, 69, 21, 21, 31, 31, 31, 31 ]

[ "Ga", "Sc", "Tm" ]

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

3

12

[ [ -5.753632891970924, 0, 2.096616104676382 ], [ -0.7656720584004635, 5.707949964606847, -2.1011934086788746 ], [ 0.7656720584004635, -5.707949964606847, -6.841810141321126 ] ]

[ [ -4.350406733383642, 3.2877435620057645, -2.995588068341916 ], [ -1.403226158587282, -3.287743562005765, -3.850799376981703 ], [ -4.671235814126167, -0.3714672761901513, -3.8760221978357996 ], [ -1.082397077844758, 0.3714672761901513, -2.970365247487819 ], [ -3.9323886397779617, -2.8539749823034235, -6.319944767153277 ], [ -1.8212442521929628, 2.853974982303424, -0.5264426781703421 ], [ -1.4384082229927309, 0, -8.418849523830906 ], [ -4.3152246689781935, -1.8289099360067623e-34, 1.5724620785072863 ], [ -1.2326344108517078, 3.577813131441137, -3.3826536294352394 ], [ -4.520998481119216, -3.5778131314411374, -3.4637338158883804 ], [ -2.0387087817547176, -0.6366859155466156, -5.59472079120996 ], [ -3.7149241102162067, 0.6366859155466162, -1.2516666541136592 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

6808334123832474442490270941506610850829586004689495187116288103894887791134648225696901898836127102733347480895018663504579681281867009693286194473059749

1

VASP

PBE

null

{"alex_mp_file_key": "26113", "alex_mp_id": "alex<agm003430831>", "alex_mp_split": "val", "chemical_system": "Ga-Sc-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -1.361928418607294e-07, "hhi_score": 2948.9637772085125, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 65.55197143554688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Ibam", "hash": "12365239330688245674194290662725454815023889851250124937053239990777271011320118808588577953748315404602241060471067736845944103445088847158828177770272025", "id": "MD_1236523933068824567419429"}

MD_1236523933068824567419429

2025-07-10T13:10:13

8263825784520633780106184674359264100553428413852848177124540354525408713409091527719110616905381727088721497350528755176557666519464681393999736050257106

PO_8263825784520633780106184

null

[ "alex_mp_val_agm003430831" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6882550056200607989980366243543409037324722545885272325796123727917885865509361713847806148285743322961414392029413829221928439672468841182734738455913733

CO_6882550056200607989980366

Alex_MP-20_validation

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

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

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

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2025-07-10T09:12:15

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Er2O10Sc2Sr4

ErO5ScSr2

A5B2CD

[ 38, 38, 38, 38, 68, 68, 21, 21, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Er", "O", "Sc", "Sr" ]

[ 0.1111111111111111, 0.5555555555555556, 0.1111111111111111, 0.2222222222222222 ]

4

18

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[ [ 1.7579014156881063, 4.811363793630659, 9.207343711327335 ], [ 1.7645788192400656e-10, 1.2338252640516407, 7.718666338232101 ], [ 2.9577988355574223e-10, 2.068146235883166, 3.4625574413273332 ], [ 1.7579014158074284, 5.645684765462184, 1.9738800682321014 ], [ 1.757901397972147, 3.8538184828475885, 6.038365874314749 ], [ 1.8011739226703034e-8, 3.0256915466662364, 0.29357960431474844 ], [ 1.75790143263864, 0.4169154377685113, 10.887339012198023 ], [ -1.665475393268158e-8, 6.462594591745314, 5.142552742198024 ], [ 7.4561353653092e-10, 5.2134642753457126, 11.45176483770415 ], [ 1.7579014153682408, 2.574805501142588, 10.433668644627108 ], [ 1.85481729617057e-8, 6.776534014841947, 8.975363496958463 ], [ -1.704489597462265e-8, 3.734649821443742, 7.5766518896616635 ], [ 1.7579014158774975, 6.135621317741864, 6.115334405864483 ], [ 1.757901415238273, 1.6660457541681124, 5.70697856770415 ], [ 6.156455467880997e-10, 4.3047045283712375, 4.6888823746271076 ], [ 1.7579013974357132, 0.10297601467187799, 3.2305772269584634 ], [ 1.7579014330287825, 3.1448602080700825, 1.8318656196616645 ], [ 1.0638867421961934e-10, 0.7438887117719611, 0.3705481358644828 ] ]

[ true, true, true ]

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3

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1

VASP

PBE

null

{"alex_mp_file_key": "54792", "alex_mp_id": "alex<agm005150815>", "alex_mp_split": "val", "chemical_system": "Er-O-Sc-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2752.2039614633127, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 101.1135482788086, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "823178981444903520506548800269412457591383130812759575307803792329773968107421457449631340979238324479454139163427460166268766783913865051375895552670007", "id": "MD_8231789814449035205065488"}

MD_8231789814449035205065488

2025-07-10T13:10:13

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PO_1284294900823783454985828

null

[ "alex_mp_val_agm005150815" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5747125786278633363006006166529784055128806557793995699591821964962625119709103906954261674187201233978657553046719630824979478842224032862655094755823164

CO_5747125786278633363006006

Alex_MP-20_validation

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

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

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

76

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647,222

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null

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2025-07-10T09:12:15

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Al3Au4Dy2In

A4B3C2D

[ 66, 66, 13, 13, 13, 49, 79, 79, 79, 79 ]

[ "Al", "Au", "Dy", "In" ]

[ 0.3, 0.4, 0.2, 0.1 ]

4

10

[ [ 4.33538501, 0, 2.654657687783958e-16 ], [ -2.654657687783958e-16, 4.33538501, 2.654657687783958e-16 ], [ 0, 0, 11.02560314 ] ]

[ [ 2.167692505, 0, 2.641307049710262 ], [ -1.327328843891979e-16, 2.167692505, 8.384296090289737 ], [ 0, 0, 5.51280157 ], [ 2.167692505, 0, 9.62971768006344 ], [ -1.327328843891979e-16, 2.167692505, 1.39588545993656 ], [ 2.167692505, 2.167692505, 5.51280157 ], [ 2.167692505, 2.167692505, 2.654657687783958e-16 ], [ 0, 0, 0 ], [ 2.167692505, 0, 7.1767115038356994 ], [ -1.327328843891979e-16, 2.167692505, 3.848891636164301 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "28218", "alex_mp_id": "alex<agm004536062>", "alex_mp_split": "val", "chemical_system": "Al-Au-Dy-In", "dft_bulk_modulus": NaN, "dft_mag_density": 5.201888755563074e-07, "hhi_score": 1609.2773933053704, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 86.6408462524414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "6386134966828168363958230685251290785681392948007323943013704325338461331628366941603911295685477625148952117666120551022997921285056632003481244476255703", "id": "MD_6386134966828168363958230"}

MD_6386134966828168363958230

2025-07-10T13:10:13

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PO_4694224482219171341978567

null

[ "alex_mp_val_agm004536062" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10228735174981000453061344866663667035842162180733722813025591258298567752799416608071752355681911594147545082316231160933020301228787382446136808805289543

CO_1022873517498100045306134

Alex_MP-20_validation

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

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

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

76

67,521

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Hg3In3Pb2Sn

A3B3C2D

[ 49, 49, 49, 50, 80, 80, 80, 82, 82 ]

[ "Hg", "In", "Pb", "Sn" ]

[ 0.3333333333333333, 0.3333333333333333, 0.2222222222222222, 0.1111111111111111 ]

4

9

[ [ 3.32382255, 0, 2.0352543233956466e-16 ], [ -5.027626395820051e-16, 8.210737004858021, 4.740471220000002 ], [ 5.027626395820051e-16, -8.210737004858021, 4.740471219999998 ] ]

[ [ 1.661911275, 1.6087413773385765e-16, 2.767345358146522 ], [ 1.661911275, 2.3965913811998347, 8.09726976092674 ], [ 1.661911275, -2.3965913811998334, 8.09726976092674 ], [ 0, 0, 0 ], [ 3.188914021718285e-16, -5.207891816544217, 6.474164697807746 ], [ -3.1889140217182847e-16, 5.207891816544216, 6.474164697807747 ], [ 1.3114574773879376e-32, -8.775429642101845e-17, 6.013555484384505 ], [ 1.6619112750000002, -2.736912334952674, 4.740471219999999 ], [ 1.6619112749999998, 2.7369123349526743, 4.74047122 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "39014", "alex_mp_id": "alex<agm004504420>", "alex_mp_split": "val", "chemical_system": "Hg-In-Pb-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 7.014636138036533e-07, "hhi_score": 2359.339405435149, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.53168869018555, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "5408299698698755617363239905930584833034374281229890685397246543106202641178895136396300303632653362798279962446287879203925275551099338020717247757761402", "id": "MD_5408299698698755617363239"}

MD_5408299698698755617363239

2025-07-10T13:10:13

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PO_4010961377393850561587535

null

[ "alex_mp_val_agm004504420" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10950288589014994971834002917615596187806251736031180581904895377881545888549756246277633020130782537620598184939720914960441047706754647893566137884988632

CO_1095028858901499497183400

Alex_MP-20_validation

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

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

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

76

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647,222

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4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Br4Nd8PRh3

A8B4C3D

[ 60, 60, 60, 60, 60, 60, 60, 60, 15, 45, 45, 45, 35, 35, 35, 35 ]

[ "Br", "Nd", "P", "Rh" ]

[ 0.25, 0.5, 0.0625, 0.1875 ]

4

16

[ [ -2.7112645818953025, -6.915518821398271, -3.8596303862865504 ], [ -7.428011591412175, 0, -3.8596303862865504 ], [ 0, 0, -9.07756649 ] ]

[ [ -4.121618226250408, -5.285533455626286, -5.789440198584871 ], [ -6.425273173458669, -1.908000356377499, -5.789440198584871 ], [ -7.426842156829171, -5.065496376784483, -12.939447499580776 ], [ -7.749452328005566, -5.285533455626286, -7.674480166983571 ], [ -2.389823845301913, -1.629985365771986, -9.12234709558953 ], [ -2.712434016478306, -1.850022444613788, -3.857379762992325 ], [ -3.7140029998488093, -5.007518465020773, -11.007387063988231 ], [ -6.017657947057071, -1.629985365771986, -11.007387063988231 ], [ 0, 0, 0 ], [ -3.7140057957060875, 0, -11.007381683143276 ], [ -8.783643882359826, -3.4577594106991354, -14.867012069429826 ], [ -5.069638086653739, -3.4577594106991354, -12.937196876286551 ], [ -5.069638086653739, -3.4577594106991354, -8.39841363128655 ], [ 0, 0, -4.538783245 ], [ -8.783643882359826, -3.4577594106991354, -10.328228824429825 ], [ -3.7140057957060875, 0, -6.4685984381432755 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "18433", "alex_mp_id": "alex<agm004715710>", "alex_mp_split": "val", "chemical_system": "Br-Nd-P-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -2.479082930260367e-07, "hhi_score": 4638.238564395429, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.06538391113281, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "2451143638221499827109477736579549388993814336096965068491681500067087305587434761682059411868796527413425009278288494647829435361896013317427948133481987", "id": "MD_2451143638221499827109477"}

MD_2451143638221499827109477

2025-07-10T13:10:13

10572040805389956175648461711052317749594476571756741924907901826335823791115129480378996384566625769054319960959774359480271338034099996321056285595797838

PO_1057204080538995617564846

null

[ "alex_mp_val_agm004715710" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11999974233333136137398431821035371370970038259368362485742989836836828299653462877204113108800673463342694455422832603986014059968934669278698667871385193

CO_1199997423333313613739843

Alex_MP-20_validation

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

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

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

76

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647,222

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Pd2Pt2Y4

PdPtY2

A2BC

[ 39, 39, 39, 39, 46, 46, 78, 78 ]

[ "Pd", "Pt", "Y" ]

[ 0.25, 0.25, 0.5 ]

3

8

[ [ 4.60354869, 0, 2.8188605839637456e-16 ], [ -3.2474640414430533e-16, 5.303511255170167, -1.8454488320567184 ], [ 0, 0, 7.41108573 ] ]

[ [ 1.1508871725, 1.2160023193635539, 2.7586666821997006 ], [ 3.4526615174999997, 4.087508935806613, 2.8069702157435814 ], [ 3.4526615174999997, 4.125522383079171, -0.9445398194019178 ], [ 1.1508871725, 1.1779888720909961, 6.5101767173452 ], [ 1.1508871724999998, 3.5913298713249215, 0.9224765039376526 ], [ 3.4526615175, 1.712181383845245, 4.643160394005629 ], [ 3.4526615175, 1.7495949509597306, 0.9279632392632217 ], [ 1.1508871724999998, 3.553916304210437, 4.63767365868006 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "9687", "alex_mp_id": "alex<agm003626046>", "alex_mp_split": "val", "chemical_system": "Pd-Pt-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000204652385824, "hhi_score": 6444.468270077529, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 96.58836364746094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "6070312327717854627332670069041517524164782268758368749876696011869750569977670326544799223989345971808036698584902640200608867120222771700354330518230233", "id": "MD_6070312327717854627332670"}

MD_6070312327717854627332670

2025-07-10T13:10:13

5426703380841559302955301495816088789346006372259434697859976429320452343048807229260551967939147674117239016075423056592800409308448122984311163900173584

PO_5426703380841559302955301

null

[ "alex_mp_val_agm003626046" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6668503445433225575520075369051019419064021136432482124513444029603659207100247573527887874736798903271480839858006344096278029688158202785441131090204074

CO_6668503445433225575520075

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Cl4SrTl2

A4B2C

[ 38, 81, 81, 17, 17, 17, 17 ]

[ "Cl", "Sr", "Tl" ]

[ 0.5714285714285714, 0.14285714285714285, 0.2857142857142857 ]

3

7

[ [ 4.4062817, 0, 2.698069390023279e-16 ], [ -2.2031408482700545, 6.891169868687914, -3.735837376825053 ], [ 0, 0, 8.4065825 ] ]

[ [ 0, 0, 0 ], [ 2.2031408506873076, 2.737862891416887, 4.257743896381501 ], [ 1.0426379704079046e-9, 4.1533069772710265, 0.41300122679344636 ], [ 2.203140851319892, 5.257737130730775, 2.27130892773853 ], [ 4.1005368427650583e-10, 1.6334327379571392, 2.399436195436418 ], [ 2.2031408284037135, 1.7332920603190074, -0.9078175836951901 ], [ 2.332623203219451e-8, 5.157877808368907, 5.578562706870137 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "26095", "alex_mp_id": "alex<agm003450612>", "alex_mp_split": "val", "chemical_system": "Cl-Sr-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 1.895979983757384e-05, "hhi_score": 4908.4421369774245, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 15.279057502746582, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3073865239397500747674403205778111576543959320201122096687548794134109367814446394253133014517290487429312844434039046423035024436372727455728677351325731", "id": "MD_3073865239397500747674403"}

MD_3073865239397500747674403

2025-07-10T13:10:13

1403513568945690590533653464084821629939159790577450222698321056626703562920879240057463435608415382042215540597149191561982613351722907373380557236197770

PO_1403513568945690590533653

null

[ "alex_mp_val_agm003450612" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9637485642908739279425481241880460732290101915973731988478780154952593291522815919407064000505559863879753347986100382857785990130152735852856463639902794

CO_9637485642908739279425481

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Cl6Rb2TlY

A6B2CD

[ 37, 37, 39, 81, 17, 17, 17, 17, 17, 17 ]

[ "Cl", "Rb", "Tl", "Y" ]

[ 0.6, 0.2, 0.1, 0.1 ]

4

10

[ [ 2.334504569571759, 6.602976047420692, 4.0434805250000005 ], [ 2.334504569571759, 6.602976047420692, -4.043480524999999 ], [ -4.669009139143517, 6.602976047420692, 0 ] ]

[ [ 8.881784197001252e-16, 14.856696106696557, -2.31699220920589e-16 ], [ 1.1844979596213353e-15, 4.95223203556552, -4.537438258456203e-16 ], [ 0, 0, 0 ], [ 8.881784197001252e-16, 9.90446407113104, -1.795666071391366e-15 ], [ 2.5133836477106257, 11.681694692150604, 4.811122655162594e-16 ], [ -1.2566918238553124, 11.681694692150602, 2.1766540883737986 ], [ -2.513383647710625, 8.127233450111476, -1.3885999172075e-15 ], [ 1.2566918238553122, 8.127233450111476, 2.1766540883737986 ], [ -1.2566918238553124, 11.681694692150602, -2.1766540883738004 ], [ 1.256691823855313, 8.127233450111477, -2.1766540883737995 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

4.1524

unknown

null

{"alex_mp_file_key": "1156", "alex_mp_id": "mp-1114000", "alex_mp_split": "val", "chemical_system": "Cl-Rb-Tl-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -2.478249163546679e-06, "hhi_score": 4290.373536019109, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 9.603081703186035, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "12853919043532463342827115432031590229726526145163273653023274502583278463497346149065012087860912568696977507075636269712188043015472629893501775291070014", "id": "MD_1285391904353246334282711"}

MD_1285391904353246334282711

2025-07-10T13:10:13

8452741712688127671237596499522145228366704810444479721074099129728640206379676225294192941884211905032565061510266624137263839466740098581761503004971453

PO_8452741712688127671237596

null

[ "alex_mp_val_mp-1114000" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3673435900234104003844636236337840083466126998021827630291997840615447934369885062092199702131755934285035499715150363574777874253821266248787063936976024

CO_3673435900234104003844636

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

FeNi8Y3

A8B3C

[ 39, 39, 39, 26, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Fe", "Ni", "Y" ]

[ 0.08333333333333333, 0.6666666666666666, 0.25 ]

3

12

[ [ -2.174096736269882, -4.261146346014805, -1.4434281541821192 ], [ -4.783729173021261, 0, -1.4434281541821192 ], [ 0, 0, -8.64869844 ] ]

[ [ -4.330823871031488, -2.652304693142233, -2.944421761106071 ], [ -0.07528103236468432, -0.046103984228268835, -8.39920632289191 ], [ -3.427818368815469, -2.0992815726498333, -5.937112204086896 ], [ -0.9447705480191293, -0.5786010775489874, -5.517592522440944 ], [ -2.828476873906054, -0.2561074231657468, -7.923416397654391 ], [ -1.501218403870104, -2.374608044180011, -3.673444037860252 ], [ -1.5136085862509174, -2.403094148394828, -7.923416397654391 ], [ -2.797471583138432, -0.2580170559007137, -3.673444037860252 ], [ -5.640015699840914, -3.4540864638120414, -7.2542694035017545 ], [ -2.166085453063763, -1.3265648255374107, -1.4699787029732163 ], [ -3.9238996670004003, -2.403094148394828, -8.650690430086827 ], [ -0.4213039428378195, -0.2580170559007137, -2.9564663104400744 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

1669022490277066737210110565613835283155170321696908103811498808854033763871658745151040712544289631152481483434256515043739168925405926200859977716710213

1

VASP

PBE

null

{"alex_mp_file_key": "4151", "alex_mp_id": "alex<agm003585194>", "alex_mp_split": "val", "chemical_system": "Fe-Ni-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0255724734562144, "hhi_score": 1863.3395561663012, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 126.24124908447266, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "8281211106681746697673993594213877568571122054590573240800736152622486163572273781994299858597482015515317984447495430923313664539333314133375292259198028", "id": "MD_8281211106681746697673993"}

MD_8281211106681746697673993

2025-07-10T13:10:13

12550856108823148436122152255859720379598526048758307592485933667941596549728438895723499714626524827533553637210436282738520460863465901335698497725469930

PO_1255085610882314843612215

null

[ "alex_mp_val_agm003585194" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7704888426646685586637004445958885503227801773385150085730304226949020049169188629484699447596388223757423327699388704317804010588530864557398122444940696

CO_7704888426646685586637004

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Dy2Sc4Y5

A5B4C2

[ 66, 66, 39, 39, 39, 39, 39, 21, 21, 21, 21 ]

[ "Dy", "Sc", "Y" ]

[ 0.18181818181818182, 0.36363636363636365, 0.45454545454545453 ]

3

11

[ [ 3.504052481919746, 0, -0.5623659467905657 ], [ 0.41821591056999025, -8.399150448846866, 2.605866354060835 ], [ -3.504052481919746, 0, -10.635537583209434 ] ]

[ [ -1.3445220214172562, -2.3385373273293952, -8.377597803931854 ], [ 1.762737931987247, -6.060613121517471, -0.21443937200731025 ], [ 1.0532171277187532, -8.171562700726678, -4.635400752051549 ], [ -0.6350012171487626, -0.22758774812018773, -3.9566364238876175 ], [ -0.46080633112584857, -5.254533130309414, -2.8712434934192212 ], [ 1.7520262409598735, 0, -0.2811829733952829 ], [ 0.8790222416958388, -3.1446173185374513, -5.720793682519944 ], [ -0.9647466065685455, -5.973914570839339, -6.01125089250782 ], [ 0.41264802972738374, -5.144434126523273, -8.626730150087187 ], [ 1.382962517138536, -2.4252358780075274, -2.580786283431345 ], [ 0.005567880842606664, -3.2547163223235933, 0.03469297414802246 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

12069446768196291476702611261958329805440736604909215860631513463862757525448802955945384322586790100039062379253765668583562954035199375504634560432173954

1

VASP

PBE

null

{"alex_mp_file_key": "31984", "alex_mp_id": "alex<agm003359641>", "alex_mp_split": "val", "chemical_system": "Dy-Sc-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0033844515906186, "hhi_score": 3131.0616655430485, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.397403717041016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10358291076560462143184428885992095797257742844161582625685863404767747503077984496404963021463279471234512356685065150662638614621789282253914537098768855", "id": "MD_1035829107656046214318442"}

MD_1035829107656046214318442

2025-07-10T13:10:13

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PO_3328346555790402987865164

null

[ "alex_mp_val_agm003359641" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10096266718941159762702596134024936273714079435509506371046892738763846034625152902708297317965794284518279810880379832513540723850611503450265639494664682

CO_1009626671894115976270259

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Au4CdGa2Pr

A4B2CD

[ 59, 48, 31, 31, 79, 79, 79, 79 ]

[ "Au", "Cd", "Ga", "Pr" ]

[ 0.5, 0.125, 0.25, 0.125 ]

4

8

[ [ -2.0693235318587084, -3.8475968754906953, -1.00266046715262 ], [ -4.368764309938219, 0, -1.00266046715262 ], [ 0, 0, -10.01905942 ] ]

[ [ 0, 0, 0 ], [ -3.2190439208984634, -1.9237984377453476, -6.01219017715262 ], [ -4.831831923309839, -2.887649542512958, -9.004054558507605 ], [ -1.6062559184870888, -0.9599473329777375, -3.0203257957976355 ], [ -2.5437085931280325, -1.5201975300086255, -8.954742488823143 ], [ -5.658655071712482, -3.381784173874164, -5.40144362688433 ], [ -0.7794327700844454, -0.4658127016165313, -6.622936727420912 ], [ -3.894379248668895, -2.32739934548207, -3.069637865482097 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "29166", "alex_mp_id": "alex<agm004794461>", "alex_mp_split": "val", "chemical_system": "Au-Cd-Ga-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": -4.738356810852855e-07, "hhi_score": 1385.4979189322034, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 74.90621948242188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "7615328309377624883119632867827769133540411104665673622853396648861742120826625864407001196308416860035873814911130117485523329080803386702480837297590515", "id": "MD_7615328309377624883119632"}

MD_7615328309377624883119632

2025-07-10T13:10:13

2237064117393341407016344804883118568235274738921173402161099577330997021892296494617675134165004459394824912711610688679391563442867470036583417002315941

PO_2237064117393341407016344

null

[ "alex_mp_val_agm004794461" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7465415201050259724471062330330244287578837722767678359889343290427990999747114732430761286060844464373636076011803336105003370792734265565636147493916620

CO_7465415201050259724471062

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

P2RuSc6

A6B2C

[ 21, 21, 21, 21, 21, 21, 15, 15, 44 ]

[ "P", "Ru", "Sc" ]

[ 0.2222222222222222, 0.1111111111111111, 0.6666666666666666 ]

3

9

[ [ 3.85659073, 0, 2.3614807465579272e-16 ], [ -3.8277036029527743e-16, 6.251114371291005, 3.6090825650000014 ], [ 3.8277036029527743e-16, -6.251114371291005, 3.6090825649999987 ] ]

[ [ -1.5683615900842844e-16, 2.561328852002453, 1.4787839021867724 ], [ 1.568361590084285e-16, -2.5613288520024535, 1.4787839021867717 ], [ 2.2253528365292527e-32, 9.151941165059191e-17, 4.260597325626457 ], [ 1.9282953649999999, 4.675396909386838, 2.6993416642028363 ], [ 1.9282953650000003, -4.675396909386838, 2.699341664202834 ], [ 1.928295365, -8.447956054388831e-17, 1.8194818015943306 ], [ 1.928295365, 2.083704790430335, 3.6090825650000005 ], [ 1.928295365, -2.0837047904303354, 3.609082565 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

5658042999891839916918676069771784564606837742226045227880200748234026913829075934996592124927958809246685219624563768382851527331753358808065786633518874

1

VASP

PBE

null

{"alex_mp_file_key": "33243", "alex_mp_id": "alex<agm002305166>", "alex_mp_split": "val", "chemical_system": "P-Ru-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0008776485038492, "hhi_score": 5403.3178695775, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 99.21721649169922, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "10574402445558974566815118027738617674490496757807872982271421185665596277070968464604234243507342545681110020579412192796602388648311671943949118156776751", "id": "MD_1057440244555897456681511"}

MD_1057440244555897456681511

2025-07-10T13:10:13

9189413051764670490316049868826205996426034856975979922134791743548938807874976729882881424084049562079594739273015249839318071929639767413488975605970412

PO_9189413051764670490316049

null

[ "alex_mp_val_agm002305166" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9982559433897563697933052215970403999865192398751911668862764546806690801883802539970660590081907695982210122523873252570093613930976825590174777852559110

CO_9982559433897563697933052

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

CaNaPb2

A2BC

[ 11, 20, 82, 82 ]

[ "Ca", "Na", "Pb" ]

[ 0.25, 0.25, 0.5 ]

3

4

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[ [ 0, 0, 0 ], [ 5.766727479258388e-16, 6.775934901912006, 4.440892098500626e-16 ], [ 1.1102230246251565e-16, 3.387967450956003, 2.220446049250313e-16 ], [ 5.551115123125783e-16, 10.163902352868009, 6.661338147750939e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "9068", "alex_mp_id": "mp-982443", "alex_mp_split": "val", "chemical_system": "Ca-Na-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": NaN, "hhi_score": 1712.2242321671292, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 24.8488883972168, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "11160396773015579479061409715022125797384680526214742362409467162691049491456651180684907915559894800509469061794167135892341204409705803680331803278705250", "id": "MD_1116039677301557947906140"}

MD_1116039677301557947906140

2025-07-10T13:10:13

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PO_1517834966039202579150027

null

[ "alex_mp_val_mp-982443" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6568267068775058105870493662307535988409075910708544332191756979611896370334218962731410386242253702564222876252554405765217636367997644397222017114894054

CO_6568267068775058105870493

Alex_MP-20_validation

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

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

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

76

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647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

AlLa2Pd4Si3

A4B3C2D

[ 57, 57, 13, 14, 14, 14, 46, 46, 46, 46 ]

[ "Al", "La", "Pd", "Si" ]

[ 0.1, 0.2, 0.4, 0.3 ]

4

10

[ [ 4.31617373, 0, 2.642894171504196e-16 ], [ -2.642894171504196e-16, 4.31617373, 2.642894171504196e-16 ], [ 0, 0, 10.1255176 ] ]

[ [ 2.158086865, 0, 2.5189727045398964 ], [ -1.321447085752098e-16, 2.158086865, 7.606544895460105 ], [ 2.158086865, 2.158086865, 5.0627588 ], [ 0, 0, 5.0627588 ], [ 2.158086865, 0, 8.850129983008248 ], [ -1.321447085752098e-16, 2.158086865, 1.2753876169917522 ], [ 2.158086865, 2.158086865, 2.642894171504196e-16 ], [ 0, 0, 0 ], [ 2.158086865, 0, 6.377288731633248 ], [ -1.321447085752098e-16, 2.158086865, 3.7482288683667524 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "47125", "alex_mp_id": "alex<agm004522620>", "alex_mp_split": "val", "chemical_system": "Al-La-Pd-Si", "dft_bulk_modulus": NaN, "dft_mag_density": -8.460924508549502e-07, "hhi_score": 5373.433457740519, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 110.17039489746094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "2171033451814023700604775856770297008641510164750134617748236321069821851521588236453492229633970655511949616503332380240627497711686325888261892874746972", "id": "MD_2171033451814023700604775"}

MD_2171033451814023700604775

2025-07-10T13:10:13

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PO_3507262023117447530463253

null

[ "alex_mp_val_agm004522620" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12096389129581866975622516749224877104109317970785498730122704668984357125070304679957535863379033029652184172755560017121789716135906597666177436875141988

CO_1209638912958186697562251

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

BaCaGa2Mg2

A2B2CD

[ 56, 20, 12, 12, 31, 31 ]

[ "Ba", "Ca", "Ga", "Mg" ]

[ 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.3333333333333333 ]

4

6

[ [ -2.4625853300000005, -4.26532290953377, -6.031594484023457e-16 ], [ -2.4625853299999996, 4.26532290953377, 3.0157972420117284e-16 ], [ 0, 0, -8.14618172 ] ]

[ [ 0, 0, 0 ], [ 0, 0, -4.07309086 ], [ -2.4625853300000005, -1.4217743031779237, -5.5963747060769915 ], [ -2.4625853300000005, 1.421774303177923, -2.549807013923009 ], [ -2.4625853300000005, -1.4217743031779237, -2.438216054860686 ], [ -2.4625853300000005, 1.421774303177923, -5.707965665139315 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "50398", "alex_mp_id": "alex<agm004745085>", "alex_mp_split": "val", "chemical_system": "Ba-Ca-Ga-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004026022256172, "hhi_score": 1820.2256875562643, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.28193283081055, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "9231137147939889043947059761081214887802179377284086088215372502215230702262815008276253075663134124852019010616030003555093771377048772753741366700723135", "id": "MD_9231137147939889043947059"}

MD_9231137147939889043947059

2025-07-10T13:10:13

10998694397589640474568912826657069804759779475248940137299170515770615523883150375402042134204750117290630666512712401157419318027699744232481873865382838

PO_1099869439758964047456891

null

[ "alex_mp_val_agm004745085" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1391003896529867714343468477511975680475105136279546793156151443286025732788191498689887899499710083118932796969596429997701492395345713241773273051393963

CO_1391003896529867714343468

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

I5InTl4

A5B4C

[ 81, 81, 81, 81, 49, 53, 53, 53, 53, 53 ]

[ "I", "In", "Tl" ]

[ 0.5, 0.1, 0.4 ]

3

10

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[ [ -7.0846091990897895, -4.778590497496753, -1.3896362310701666 ], [ -4.50103463904375, -1.5993253200321964, 1.4782400603731773 ], [ -11.594244590731044, -6.354076529427435, 0.08966457719547233 ], [ -9.010670095120494, -3.174811351962878, 2.9575408400900196 ], [ -12.884500429437342, 0, 2.9904727550294057 ], [ -3.8545696349438177, -4.791694601917941, 0.01845675392838836 ], [ -7.7177573848193735, -1.5782888107424304, 0.03870572413148749 ], [ -8.378034751459074, -6.375113038717201, 1.5289716650078222 ], [ -12.241222501334633, -3.1617072475416896, 1.5492206352109201 ], [ -3.211351371085374, 0, -1.4228218007421927 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "43157", "alex_mp_id": "alex<agm003653137>", "alex_mp_split": "val", "chemical_system": "I-In-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -1.0141950182844784e-05, "hhi_score": 5481.813819628265, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 12.041643142700195, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/m", "hash": "12393266112309450978657545038572097119349481201731891968420261521148599029499633871153358340619013245255664601764869291590830358147409147777934563924689681", "id": "MD_1239326611230945097865754"}

MD_1239326611230945097865754

2025-07-10T13:10:13

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PO_1274661746955401096494813

null

[ "alex_mp_val_agm003653137" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12796029599653696664008617530583206170858576143487241855184743900784062870309312359613627648738892843228143919025846550723792343834549054946010962908958657

CO_1279602959965369666400861

Alex_MP-20_validation

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

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

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

76

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647,222

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null

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2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Cd5Hg12Sm2

A12B5C2

[ 62, 62, 48, 48, 48, 48, 48, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80 ]

[ "Cd", "Hg", "Sm" ]

[ 0.2631578947368421, 0.631578947368421, 0.10526315789473684 ]

3

19

[ [ 5.807443492923943, 0, 0.8371002338569895 ], [ 0.8603509133663166, 8.705870193024472, 3.4267194742285993 ], [ 0, 0, 9.39546624 ] ]

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "10432", "alex_mp_id": "alex<agm003369609>", "alex_mp_split": "val", "chemical_system": "Cd-Hg-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -2.8812862370481585e-05, "hhi_score": 2790.5982069541305, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.898963928222656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2678581146194952518783314438318740404742634004748525128018413480417460996970055135421867832158664258765444693937150811202349893237048678685140576315030263", "id": "MD_2678581146194952518783314"}

MD_2678581146194952518783314

2025-07-10T13:10:13

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PO_4584342662241497780769923

null

[ "alex_mp_val_agm003369609" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11573599169847995868959575604251765865699379781890575015353741783383124854586649879495909900006195683808756376618501402168640247338010586868538054455016477

CO_1157359916984799586895957

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

ErF6KSn

A6BCD

[ 19, 68, 50, 9, 9, 9, 9, 9, 9 ]

[ "Er", "F", "K", "Sn" ]

[ 0.1111111111111111, 0.6666666666666666, 0.1111111111111111, 0.1111111111111111 ]

4

9

[ [ 3.58026713, 0, 2.1922813404234905e-16 ], [ -3.45954646502115e-16, 5.649868137376133, 3.2619528900000008 ], [ 3.45954646502115e-16, -5.649868137376133, 3.261952889999999 ] ]

[ [ 2.9430683714848236, 1.8832893791253775, 3.2619528900000003 ], [ 1.011198833315671, -3.039186905810553e-49, 6.191807072607873e-17 ], [ 2.3941321125893023, -1.883289379125378, 3.26195289 ], [ 1.0516184022904915, -3.510928797714419, 4.285603060229225 ], [ 2.798898496918026, 0.036920080319949235, 1.4934575998041084 ], [ 2.7988984969180257, 4.338035876310867, 2.547197882803842 ], [ 2.798898496918026, 1.2749121242466361, 5.745203285250637 ], [ 1.0516184022904913, -0.18296267432276503, 4.159704922203959 ], [ 1.0516184022904915, -1.9559767218376323, 1.340550785425402 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "49170", "alex_mp_id": "alex<agm005096828>", "alex_mp_split": "val", "chemical_system": "Er-F-K-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 1.762805096697386e-05, "hhi_score": 2644.145036136288, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 42.3198127746582, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P3", "hash": "6851862911941688618947375298707644382088382021518608754088134808625500299706453884689177277406792974191967209587973532872670151054645646533646591460086674", "id": "MD_6851862911941688618947375"}

MD_6851862911941688618947375

2025-07-10T13:10:13

3399709946515711314738610729922435559352192899687222855028685326348145546735010458983583386588185531686291610353739381823605425291174527452679524896663095

PO_3399709946515711314738610

null

[ "alex_mp_val_agm005096828" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

10894759301919059740743244375362497072050607718252668660707744617626882580665467352480493840983566492570979515689193421627966522806085879836430061797263446

CO_1089475930191905974074324

Alex_MP-20_validation

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

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

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

76

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647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ho2Ni15Zn2

A15B2C2

[ 67, 67, 30, 30, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]

[ "Ho", "Ni", "Zn" ]

[ 0.10526315789473684, 0.7894736842105263, 0.10526315789473684 ]

3

19

[ [ -0.703480989052754, -6.192305929726191, -0.7994923646818805 ], [ -6.23213753292406, 0, -0.7994923646818805 ], [ 0, 0, -6.28320987 ] ]

[ [ -4.532927455769134, -4.047119009564192, -5.151583265134293 ], [ -2.4026910662076792, -2.145186920161999, -2.7306113342294687 ], [ -6.24208600744548, -5.573101530207655, -7.09400848111054 ], [ -0.6935325145313345, -0.6192043995185367, -0.7881861182532213 ], [ -0.351740494526377, -3.0961529648630957, -0.3997461823409403 ], [ -3.11606876646203, 0, -0.3997461823409403 ], [ 0, 0, -3.141604935 ], [ -4.366055197506394, 0, -2.4414760845587296 ], [ -0.21064256686221772, -1.8541556006936277, -4.641226150123152 ], [ -2.358920757608203, -4.338150329032564, -7.08270223468188 ], [ -6.724975955114597, -4.338150329032564, -3.2409684492406097 ], [ -4.576697764368611, -1.8541556006936277, -0.7994923646818806 ], [ -1.866082335417667, 0, -4.641226150123152 ], [ -2.7486806229503142, -5.230603293465779, -3.123821688425213 ], [ -5.507442698764164, -2.1406846802896733, -3.123821688425213 ], [ -2.3976483860489064, -2.1406846802896733, -5.860159489137093 ], [ -4.186937899026501, -0.9617026362604125, -4.75837291093855 ], [ -1.4281758232126518, -4.0516212494365185, -4.75837291093855 ], [ -4.537970135927909, -4.0516212494365185, -2.022035110226669 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

4865011180476700350849997754897527232752175282054564719797765033892117766127498929646292937527759352221744799227333161843836582489975716419363410760222555

1

VASP

PBE

null

{"alex_mp_file_key": "11474", "alex_mp_id": "alex<agm003301994>", "alex_mp_split": "val", "chemical_system": "Ho-Ni-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0149479404403956, "hhi_score": 1932.5650816680804, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 150.00450134277344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11322256869041553693471295774892529018563288677259433583169268719969689278737759752886029909665508032378338937235104977192451688763897364252646367160521377", "id": "MD_1132225686904155369347129"}

MD_1132225686904155369347129

2025-07-10T13:10:13

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PO_1303367961173389421576275

null

[ "alex_mp_val_agm003301994" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5713773011995849803425271676353785317095343759585866364483252044484633806316994204312846790084718699866810001611545538670000912525773836591973998719160598

CO_5713773011995849803425271

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

CSnTm2

A2BC

[ 69, 69, 50, 6 ]

[ "C", "Sn", "Tm" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ -1.7572156150000005, -3.0435867250333914, -4.3039369566429957e-16 ], [ -1.7572156149999996, 3.0435867250333914, 2.1519684783214979e-16 ], [ 0, 0, -7.98839155 ] ]

[ [ -1.7572156149999993, 1.0145289083444637, -6.665603858608853 ], [ -1.7572156150000002, -1.0145289083444642, -1.3227876913911474 ], [ 0, 0, -3.994195775 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

48048837327625527552752053189395887570355340902773190087733443384523681945515786898333372692619533699395515045623468828920840386862043356753258074031186

1

VASP

PBE

null

{"alex_mp_file_key": "25111", "alex_mp_id": "alex<agm003614561>", "alex_mp_split": "val", "chemical_system": "C-Sn-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 1.0684905956847604e-06, "hhi_score": 2653.355357461138, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.12918472290039, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "5782941906585880782108787550946439838083524416234046250646353035653048931865407298448517087767259603196692539027396300094666606181050558334404479335624233", "id": "MD_5782941906585880782108787"}

MD_5782941906585880782108787

2025-07-10T13:10:13

12587778925642406559205842595996303095335057049996378413145798730103119042825535742785053534040392708395261867849015130294863391230792293744169755840766255

PO_1258777892564240655920584

null

[ "alex_mp_val_agm003614561" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12365229115794648181061024799225697476649028081683799406719813642143174785449780856610019934315198672181140791306269165870567940994367008911450404860981590

CO_1236522911579464818106102

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Br6CsNiPr

A6BCD

[ 55, 59, 28, 35, 35, 35, 35, 35, 35 ]

[ "Br", "Cs", "Ni", "Pr" ]

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

4

9

[ [ -3.607400300000001, -6.248200602839211, -8.835582461276404e-16 ], [ -3.6074002999999992, 6.248200602839211, 4.417791230638202e-16 ], [ 0, 0, -8.11984297 ] ]

[ [ 0, 0, 0 ], [ -3.6074003000000006, -2.082733534279738, -4.059921485 ], [ -3.6074002999999997, 2.082733534279738, -4.059921485 ], [ -4.7606167695282275, 3.8126652540377646, -2.503381447396185 ], [ -2.4541838304717705, 3.812665254037766, -5.6164615226038155 ], [ -2.6858437186411597, 0.21905291572667598, -5.6164615226038155 ], [ -5.682173350887068, 2.2164824330747717, -5.6164615226038155 ], [ -4.52895688135884, 0.2190529157266745, -2.503381447396185 ], [ -1.5326272491129305, 2.216482433074773, -2.5033814473961846 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

13130875800865345229932467527013126185685431102995238362206651604343549035203719226565655057543731539765764543516643246386093602255669017041413968052146143

1

VASP

PBE

null

{"alex_mp_file_key": "44847", "alex_mp_id": "alex<agm005095534>", "alex_mp_split": "val", "chemical_system": "Br-Cs-Ni-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0054486685543755, "hhi_score": 5702.842934912038, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 8.871578216552734, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "10511701984921951904548698488676119313937020211894058427294058204219776510758879797999067952521707340716426175257883272542259473661103933069452111001985346", "id": "MD_1051170198492195190454869"}

MD_1051170198492195190454869

2025-07-10T13:10:13

11060582152940445096570844264652310758105757544800261996882926005851843326827271408005608985675693505710199720380297662493513420975058508276236487824596579

PO_1106058215294044509657084

null

[ "alex_mp_val_agm005095534" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12247536257434573419472054029920698101131689785031660777555384539998387944582231156165465617042606811913506417249845724680046436115393552800983388946315120

CO_1224753625743457341947205

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

CuLiMgTb

ABCD

[ 3, 65, 12, 29 ]

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

[ 0.25, 0.25, 0.25, 0.25 ]

4

[ [ 1.3825663020596886, 3.910488030505657, 2.3946750800000003 ], [ 1.3825663020596886, 3.910488030505657, -2.3946750799999994 ], [ -2.7651326041193767, 3.910488030505657, 0 ] ]

[ [ 5.551115123125783e-16, 8.798598068637729, 5.551115123125783e-16 ], [ 0, 0, 0 ], [ 5.290359932485363e-16, 5.865732045758485, 4.440892098500626e-16 ], [ -2.220446049250313e-16, 2.932866022879242, 7.537692869874489e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11863516118652287562714241754303046917207280162317985012257827503834529044318347722173647208319527323759732901297118251723558871628982417942031024921514684

1

VASP

PBE

null

{"alex_mp_file_key": "16376", "alex_mp_id": "alex<agm001342929>", "alex_mp_split": "val", "chemical_system": "Cu-Li-Mg-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0112962651026925, "hhi_score": 2480.288734688424, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 42.885868072509766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "6242808635256997633900472148460172483175194290693041392693767449336365715318861924315206266296012915953341471782072836215594356141018426756250222571571862", "id": "MD_6242808635256997633900472"}

MD_6242808635256997633900472

2025-07-10T13:10:13

3946646627017611863453643203594656616752536066621981647014659087509355150878786413817614734507846317065467022110670788652010165553883082577272462679351833

PO_3946646627017611863453643

null

[ "alex_mp_val_agm001342929" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

11299058703062854524310636912728347736071877580132822390533624805453180738030556100704113310575086158723808944169757924660242861042524200675755851625724164

CO_1129905870306285452431063

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

I2Os2Sm2

IOsSm

ABC

[ 62, 62, 76, 76, 53, 53 ]

[ "I", "Os", "Sm" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

6

[ [ -2.035622607989171, -3.6683261678481784, -0.7213609893642622 ], [ -4.195280238062332, 0, -0.7213609893642622 ], [ 0, 0, -12.56010389 ] ]

[ [ -3.4560056550906317, -2.0346579450896254, -5.020822953827868 ], [ -2.7748971909608717, -1.633668222758553, -8.982002914900656 ], [ -5.213529316448999, -3.0693667500357313, -7.359547553126081 ], [ -1.0173735296025044, -0.5989594178124472, -6.643278315602444 ], [ -1.738942174436015, -1.0237693060646573, -2.446790527396037 ], [ -4.491960671615488, -2.644556861783521, -11.556035341332487 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8877250281160377144618962344239954433513784158118150552263652037038217280623233109335934415273809140974230237806494481043293611917447388209371362814247226

1

VASP

PBE

null

{"alex_mp_file_key": "12367", "alex_mp_id": "alex<agm001057317>", "alex_mp_split": "val", "chemical_system": "I-Os-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 3.4363416441088735e-05, "hhi_score": 6002.959684207601, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.7095947265625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8103131583187112000283418747422843273903175979435551928049165381444479448427504682925868508847989453115055681390133304184673734163177511697008879151181304", "id": "MD_8103131583187112000283418"}

MD_8103131583187112000283418

2025-07-10T13:10:13

12791734953397869548600067987334622101036037528992715081560596620197233277006364475063182022790742810713373691444980729715334209371316879723936165415621790

PO_1279173495339786954860006

null

[ "alex_mp_val_agm001057317" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9803381560473250365196321538795498883631574992086658433946883806010265351239770064285195207476850106843941530144310966377049001565671420437583448685586930

CO_9803381560473250365196321

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Os4P4S4

OsPS

ABC

[ 15, 15, 15, 15, 76, 76, 76, 76, 16, 16, 16, 16 ]

[ "Os", "P", "S" ]

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

3

12

[ [ 5.422810315547765, 0, -2.053752469397846 ], [ -3.553825814734888e-16, 5.803838, 3.553825814734888e-16 ], [ 0, 0, 5.86902935 ] ]

[ [ 4.610641437398492, 5.087464471822, -1.0135682962241999 ], [ 0.8121688781492732, 2.185545471822, 1.894330501826354 ], [ 0.8121688781492733, 0.7163735281779999, 4.828845176826354 ], [ 4.610641437398492, 3.618292528178, 1.9209463787758003 ], [ 3.9433537824497082, 2.9190461259380003, -0.2754694820561563 ], [ 1.4794565330980567, 0.017127125938, 1.1562316876583103 ], [ 1.4794565330980565, 2.884791874062, 4.090746362658311 ], [ 3.943353782449708, 5.786710874062, 2.659045192943844 ], [ 3.595778755274674, 0.715444914098, 0.44820998718049865 ], [ 1.8270315602730904, 3.617363914098, 0.43255221842165537 ], [ 1.8270315602730904, 5.088393085902, 3.3670668934216557 ], [ 3.595778755274674, 2.1864740859019998, 3.3827246621804985 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

7326718390313414103992762615579029100177281748880886738066703234199083647753150896957400264893112775397434305255876331179876657279183977301622316824828841

1

VASP

PBE

null

0.944

unknown

null

{"alex_mp_file_key": "2300", "alex_mp_id": "mp-1102534", "alex_mp_split": "val", "chemical_system": "Os-P-S", "dft_bulk_modulus": NaN, "dft_mag_density": -1.0015341266646468e-07, "hhi_score": 7585.31834336522, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 183.9756317138672, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "6240758605421267687159643094473603581799074034880322976718776697516594644250305740041882079865028989244677846841227487866638064242920609844423435931220827", "id": "MD_6240758605421267687159643"}

MD_6240758605421267687159643

2025-07-10T13:10:13

3318729168471593424954228272099549045754276841228267688443341427055134572051400839645561090348692257401876324358293043442481840604107305414876205421986189

PO_3318729168471593424954228

null

[ "alex_mp_val_mp-1102534" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3379600990718979939823721879117054746492665064318287950986755715410731751180423949460272652841649302433699336712643035976839642666031548863366300287248058

CO_3379600990718979939823721

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Al2Nd2Se8Sr2

AlNdSe4Sr

A4BCD

[ 38, 38, 60, 60, 13, 13, 34, 34, 34, 34, 34, 34, 34, 34 ]

[ "Al", "Nd", "Se", "Sr" ]

[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]

4

14

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[ [ 1.6429683619104343, 1.753299055, 0.011705380597008444 ], [ 4.959316795715767, 5.259897165, 6.397610852600835 ], [ 1.487624052733718, 1.753299055, 4.234282631988658 ], [ 5.114661104892483, 5.259897165, 2.1750336012091855 ], [ 5.04060115954814, 1.753299055, 4.237858776724315 ], [ 1.5616839980780612, 5.259897165, 2.171457456473528 ], [ 6.581767302064698, 3.4603117863995845, 0.16595739633547868 ], [ 0.020517855561502943, 6.966909896399584, 6.243358836862365 ], [ 0.02051785556150315, 3.552884433600416, 6.243358836862364 ], [ 6.581767302064698, 0.0462863236004158, 0.16595739633547868 ], [ 3.7390850277745042, 1.753299055, 6.210993053540897 ], [ 2.863200129851697, 5.259897165, 0.19832317965694624 ], [ 3.732045473270888, 1.753299055, 2.2653445828484386 ], [ 2.8702396843553126, 5.259897165, 4.143971650349405 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "21683", "alex_mp_id": "alex<agm005053330>", "alex_mp_split": "val", "chemical_system": "Al-Nd-Se-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2326.6504933433635, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 30.21810913085937, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "1062390100645853110037389225135788690305318666919972621970790142335172783846056541105264296209418139674920026413802496932969191101694580981034495834035060", "id": "MD_1062390100645853110037389"}

MD_1062390100645853110037389

2025-07-10T13:10:13

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PO_1328687446114513844784231

null

[ "alex_mp_val_agm005053330" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

1045361776507274636163500045677452999186668796071359003340543165165360055362042209258461133391442747742190928632139677123962146422353877784297145521107015

CO_1045361776507274636163500

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Ba2BiCu3O6

A6B3C2D

[ 56, 56, 29, 29, 29, 83, 8, 8, 8, 8, 8, 8 ]

[ "Ba", "Bi", "Cu", "O" ]

[ 0.16666666666666666, 0.08333333333333333, 0.25, 0.5 ]

4

12

[ [ 3.92098261, 0, 2.4009094014244673e-16 ], [ -2.4009094014244673e-16, 3.92098261, 2.4009094014244673e-16 ], [ 0, 0, 12.26795984 ] ]

[ [ 1.9604913049999997, 1.960491305, 2.3836273023140864 ], [ 1.9604913049999997, 1.960491305, 9.884332537685914 ], [ 0, 0, 4.4077105128601834 ], [ 0, 0, 7.860249327139816 ], [ 0, 0, 0 ], [ 1.9604913049999997, 1.960491305, 6.13397992 ], [ -1.2004547007122337e-16, 1.960491305, 7.70673617455555 ], [ 1.960491305, 0, 4.56122366544445 ], [ 1.960491305, 0, 7.70673617455555 ], [ 0, 0, 1.807833551534048 ], [ -1.2004547007122337e-16, 1.960491305, 4.56122366544445 ], [ 0, 0, 10.460126288465952 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

2287413832682179288503365806376250338752226622917137832100779814911437165019204187738604075654487760780279224289447451765641059869053810661345242896879069

1

VASP

PBE

null

{"alex_mp_file_key": "20423", "alex_mp_id": "alex<agm004661145>", "alex_mp_split": "val", "chemical_system": "Ba-Bi-Cu-O", "dft_bulk_modulus": NaN, "dft_mag_density": 1.5560771698961755e-05, "hhi_score": 2881.515907174223, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.64149475097656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "3642834985685424677384541590987790321282233526256138784148228919145666129436231006128778632523861102707136980554627252986972994450452000171244117269622926", "id": "MD_3642834985685424677384541"}

MD_3642834985685424677384541

2025-07-10T13:10:13

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PO_2543224865814267389675823

null

[ "alex_mp_val_agm004661145" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7814650131937830511649065527600791680018610832498510200586257206215936412424961052184857428386675226736256031466913165019113565989683394980313379786490759

CO_7814650131937830511649065

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Cs4O12P4

CsO3P

A3BC

[ 55, 55, 55, 55, 15, 15, 15, 15, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Cs", "O", "P" ]

[ 0.2, 0.6, 0.2 ]

3

20

[ [ 4.742842775507125, 0, -0.10229355013721557 ], [ -0.05064800484727979, 7.545281596073923, -1.500914862219048 ], [ 0, 0, 11.7911843 ] ]

[ [ 1.1712939430032714, 1.9052835025369976, 6.626069677397015 ], [ 3.536009665415165, 1.3581689468747686, 10.613100821720643 ], [ 1.15618510524468, 6.187112649199154, -0.4251249340769061 ], [ 3.5209008276565736, 5.639998093536925, 3.56190621024672 ], [ 0.9745419028941853, 6.162709020385789, 6.959355991071275 ], [ 3.380491847071008, 4.79164216915069, 8.178093765692177 ], [ 1.3117029235888373, 2.753639426923232, 2.0098821219515597 ], [ 3.7176528677656595, 1.3825725756881344, 3.22861989657246 ], [ 1.8801098873972009, 4.925792069684585, 7.536749002239929 ], [ 1.1866845333369398, 1.9232487425644336, 0.768798738300502 ], [ 4.244434367221353, 5.4574257447377, 6.949229348574667 ], [ 0.44776040343849205, 2.0878558513362226, 3.238746539069068 ], [ 1.04402492255523, 4.2311320978068725, 1.9701511279835222 ], [ 3.6233439195073327, 0.18315597633068145, 2.3321774037663454 ], [ 2.8120848832626444, 2.619489526389339, 2.651226885403807 ], [ 1.068850851152512, 7.362125619743241, 7.85579848387739 ], [ 3.5055102373229055, 5.622032853509489, 9.419177149343234 ], [ 3.460017378862557, 1.22355327610795, 4.700557944979272 ], [ 3.6481698481046148, 3.3141494982670503, 8.217824759660214 ], [ 1.2321773917972878, 6.321728319965973, 5.4874179426644645 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9844374471333521535194346325305367600005461821650771016151244383941414593032092820487100339259663863926539556584889474758835217469869441879721434677462974

1

VASP

PBE

null

{"alex_mp_file_key": "45126", "alex_mp_id": "alex<agm003705086>", "alex_mp_split": "val", "chemical_system": "Cs-O-P", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 4622.474758268701, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 15.53948211669922, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "4439942065572097594719581429822232465677429988792172254071578332432550598788995540416751567987910688306959853330910329741615079938559532809848486366545099", "id": "MD_4439942065572097594719581"}

MD_4439942065572097594719581

2025-07-10T13:10:13

4732577470672986763331134712691821833039875189508416092623213552072880786263740092460616064324497761615806313558740972444682683648674023725247100513694016

PO_4732577470672986763331134

null

[ "alex_mp_val_agm003705086" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3878351381440220573336673986851756678438260855572934679951701568046647268737360881268387644830092408571101599697103447955061148902383444249342278025344002

CO_3878351381440220573336673

Alex_MP-20_validation

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

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

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

76

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647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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

CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

CdLa6Nd

A6BC

[ 57, 57, 57, 57, 57, 57, 60, 48 ]

[ "Cd", "La", "Nd" ]

[ 0.125, 0.75, 0.125 ]

3

8

[ [ 2.6838905881034787, -5.500970317286642, 1.6002374346840609 ], [ -6.12220216592322, 0, 1.5962244459299009 ], [ 0, 0, -8.09721545 ] ]

[ [ -2.5962031064826885, -4.173092577658806, -1.7563434825499769 ], [ -3.4750740921311913, -0.6553544681095353, -0.7459035168067203 ], [ 0.935778400281657, -3.4048405405238302, -0.7465896925000144 ], [ 0.036762514311450376, -4.845615849177107, -4.154850052579318 ], [ -0.8421084713370528, -1.327877739627836, -3.1444100868360607 ], [ -4.374089978101399, -2.0961297767628118, -4.154163876886023 ], [ -1.7191557889098705, -2.750485158643321, -6.498984509693019 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "14184", "alex_mp_id": "alex<agm003765267>", "alex_mp_split": "val", "chemical_system": "Cd-La-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 9.641419080768707e-06, "hhi_score": 2914.381770418773, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.51590919494629, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fmmm", "hash": "4774012785996124073788231662681900109774371014301122800279970540975423211474338793816494057830992206162139897202952276963593401172750706412237260164873033", "id": "MD_4774012785996124073788231"}

MD_4774012785996124073788231

2025-07-10T13:10:13

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PO_1251367784227374213131930

null

[ "alex_mp_val_agm003765267" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12006995909874267317594656412686705744541436551066033580217851481235842713224462204280827274774897818964471487014007439064298005238403010603265845527695474

CO_1200699590987426731759465

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

La2Ni3PdSb4

A4B3C2D

[ 57, 57, 28, 28, 28, 51, 51, 51, 51, 46 ]

[ "La", "Ni", "Pd", "Sb" ]

[ 0.2, 0.3, 0.1, 0.4 ]

4

10

[ [ 4.56663051, 0, 2.796254718480073e-16 ], [ -2.796254718480073e-16, 4.56663051, 2.796254718480073e-16 ], [ 0, 0, 10.11467742 ] ]

[ [ 2.283315255, 0, 2.5771112761272836 ], [ -1.3981273592400365e-16, 2.283315255, 7.537566143872717 ], [ 0, 0, 5.05733871 ], [ 2.283315255, 0, 8.936672424600667 ], [ -1.3981273592400365e-16, 2.283315255, 1.1780049953993323 ], [ 2.283315255, 2.283315255, 2.796254718480073e-16 ], [ 0, 0, 0 ], [ 2.283315255, 0, 6.410421691265338 ], [ -1.3981273592400365e-16, 2.283315255, 3.704255728734662 ], [ 2.283315255, 2.283315255, 5.05733871 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "57338", "alex_mp_id": "alex<agm004531889>", "alex_mp_split": "val", "chemical_system": "La-Ni-Pd-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": -2.4657160890644907e-06, "hhi_score": 3468.3976321446507, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 82.02793884277344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "10137129744292060097032900885628798779760200756195536972850629576147374681543464394376526228602736127222402219633465456641901427267931580707471397122238039", "id": "MD_1013712974429206009703290"}

MD_1013712974429206009703290

2025-07-10T13:10:13

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PO_3826283027982682531505036

null

[ "alex_mp_val_agm004531889" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3083812320464281712979869143868430755672635784916112079934120528547680254687115951834980515495241432621545367937888020344810231850776665606034467505926058

CO_3083812320464281712979869

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Au2CaEu

A2BC

[ 20, 63, 79, 79 ]

[ "Au", "Ca", "Eu" ]

[ 0.5, 0.25, 0.25 ]

3

4

[ [ 3.68314892, 0, 2.2552782678305154e-16 ], [ -3.230560771229966e-16, 5.27590612, 3.230560771229966e-16 ], [ 0, 0, 5.27590612 ] ]

[ [ 1.8415744599999997, 2.63795306, 2.6379530600000005 ], [ 1.84157446, 0, 1.1276391339152577e-16 ], [ -1.615280385614983e-16, 2.63795306, 1.615280385614983e-16 ], [ 0, 0, 2.63795306 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "19619", "alex_mp_id": "alex<agm001199661>", "alex_mp_split": "val", "chemical_system": "Au-Ca-Eu", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0689286795157176, "hhi_score": 1578.801689705818, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.80081558227539, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "5104802382422187382678665979544354759313906254502428521255969332725793033554281339451199592915998520686395166074122436345698799309840190423861366912394185", "id": "MD_5104802382422187382678665"}

MD_5104802382422187382678665

2025-07-10T13:10:13

5160304062750835211938161967261656309108474153291589500905135843598615792443275021148571304822642755328584119857719957486540595594706639135487167117245893

PO_5160304062750835211938161

null

[ "alex_mp_val_agm001199661" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

9174519195397870558308804976638425663889133434277479824716248152840113896873734925191016764486316122610008163290807404949694944350343911885077089437892572

CO_9174519195397870558308804

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

ErGdIn2

A2BC

[ 64, 68, 49, 49 ]

[ "Er", "Gd", "In" ]

[ 0.25, 0.25, 0.5 ]

3

4

[ [ 1.5507101427180225, 4.38607063028269, 2.6859087550000003 ], [ 1.5507101427180225, 4.38607063028269, -2.6859087549999994 ], [ -3.1014202854360446, 4.38607063028269, 0 ] ]

[ [ 0, 0, 0 ], [ 2.220446049250313e-16, 6.579105945424035, -8.184361532936889e-16 ], [ 4.440892098500626e-16, 3.2895529727120185, -3.7434694344362626e-16 ], [ 2.220446049250313e-16, 9.868658918136052, 3.487113320321818e-17 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

11932990466789238711328416397633649427049986508410348831137421534467996465984470103243531432691029594216842195309302646257878597314673826800847083945370324

1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "3270", "alex_mp_id": "mp-1184762", "alex_mp_split": "val", "chemical_system": "Er-Gd-In", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0666851150397406, "hhi_score": 2644.163350747548, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.89614486694336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "13218154480726553954817829551652881885410644556270943271354759494988195986081512030552263794927479768636460560225147025513645585216419488997825717355061261", "id": "MD_1321815448072655395481782"}

MD_1321815448072655395481782

2025-07-10T13:10:13

5522924564508549920249411350037762112172537785045587615332235380555613377802871777513033441863515739737095278225571081225399990823235175955322455930323483

PO_5522924564508549920249411

null

[ "alex_mp_val_mp-1184762" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

3244426481238669025127465420937062317801084153536051490426703137453496906825846070897183114471080430764682489527840893213768903811005187490162028848878273

CO_3244426481238669025127465

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Rh4Sr4

RhSr

AB

[ 38, 38, 38, 38, 45, 45, 45, 45 ]

[ "Rh", "Sr" ]

[ 0.5, 0.5 ]

2

8

[ [ 4.60050191, 0, 2.8169949692763927e-16 ], [ -3.506813534564628e-16, 5.72706112, 3.506813534564628e-16 ], [ 0, 0, 8.51637635 ] ]

[ [ 1.1501254774999998, 5.205797475451233, 5.783976370730082 ], [ 1.1501254774999998, 3.384794204548768, 1.5257881957300823 ], [ 3.4503764325, 0.5212636445487681, 2.732399979269918 ], [ 3.4503764325, 2.342266915451232, 6.990588154269918 ], [ 1.1501254774999998, 2.4836896455244544, 4.438409346733323 ], [ 3.4503764324999997, 5.347220205524454, 8.336155178266678 ], [ 1.1501254775, 0.37984091447554563, 0.18022117173332208 ], [ 3.4503764325, 3.2433714744755457, 4.077967003266679 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

8572169259522536948767765515655895642068437404126054529677437147939933856263449388496028000577113669708709970246425175054697452032512568479773521035860863

1

VASP

PBE

null

{"alex_mp_file_key": "24520", "alex_mp_id": "alex<agm002243984>", "alex_mp_split": "val", "chemical_system": "Rh-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 5.2588420604274247e-08, "hhi_score": 5700.570264872681, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 56.41342544555664, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "5265442173153399985625902510569942633533125848411660457030593697005915458827065706351085086104469133239620842648296227907100241107996148667742058377526258", "id": "MD_5265442173153399985625902"}

MD_5265442173153399985625902

2025-07-10T13:10:13

1194178853446850300921861904081842826331996335902771072361862765262190060513346474287015025640481442078426321367958724786128769489672770971056592729430097

PO_1194178853446850300921861

null

[ "alex_mp_val_agm002243984" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

12334633493126107572905301101234239934427714947000463957841386802411254330775172271420131960665688126071236821259216606019096984955195873146695680554416165

CO_1233463349312610757290530

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

GaHo2Tm

A2BC

[ 67, 67, 69, 31 ]

[ "Ga", "Ho", "Tm" ]

[ 0.25, 0.5, 0.25 ]

3

4

[ [ 3.48147914, 0, 2.13179114254964e-16 ], [ -2.13179114254964e-16, 3.48147914, 2.13179114254964e-16 ], [ 0, 0, 8.93375289 ] ]

[ [ 0, 0, 7.036332946624315 ], [ 0, 0, 1.897419943375684 ], [ 1.74073957, 1.74073957, 4.466876445 ], [ 1.74073957, 1.74073957, 2.13179114254964e-16 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

297473748286402599435493811397175483650012670514291574802499020606881366878258515245209893555378530866295953361760339710891160396464867828960259801704916

1

VASP

PBE

null

{"alex_mp_file_key": "13301", "alex_mp_id": "alex<agm001137957>", "alex_mp_split": "val", "chemical_system": "Ga-Ho-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002323977676541, "hhi_score": 2952.832061473532, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 60.7808952331543, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "5471304516709087663158535197211020574551532798340664929020267267537115326066625185786641473987078406930391808137334834173221633205302260923214217081312277", "id": "MD_5471304516709087663158535"}

MD_5471304516709087663158535

2025-07-10T13:10:13

10373320063886792477444129578965085198956478355112546500765964440906453166091577707749816487335069429612232345730055724379574951714325521696177610512137120

PO_1037332006388679247744412

null

[ "alex_mp_val_agm001137957" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6930152259848970626635686042645802943168470272388942620058350404517182931334735796882165321735903519473252637829577591199396821568602343314905192119035505

CO_6930152259848970626635686

Alex_MP-20_validation

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

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

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

76

67,521

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null

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2025-07-10T09:12:15

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Hf4P8

HfP2

A2B

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

[ "Hf", "P" ]

[ 0.3333333333333333, 0.6666666666666666 ]

2

12

[ [ 3.509322, 0, 2.148839977238694e-16 ], [ -3.955689375611295e-16, 6.460131, 3.955689375611295e-16 ], [ 0, 0, 8.687298 ] ]

[ [ 0.8773304999999997, 5.020038597479999, 2.917090420824 ], [ 0.8773304999999999, 1.7899730974799999, 1.4265585791760003 ], [ 2.6319915, 1.44009240252, 5.770207579176001 ], [ 2.6319914999999994, 4.67015790252, 7.260739420824001 ], [ 0.8773304999999999, 2.5149289983, 4.001551892058 ], [ 0.8773304999999997, 5.7449944983, 0.3420971079420004 ], [ 2.6319914999999994, 3.9452020017, 4.685746107942001 ], [ 2.6319915, 0.7151365017, 8.345200892058 ], [ 0.8773304999999999, 2.630623484379, 7.449722901516001 ], [ 0.8773304999999997, 5.860688984379, 5.581224098484 ], [ 2.6319914999999994, 3.8295075156209997, 1.2375750984840004 ], [ 2.6319915, 0.599442015621, 3.1060739015160004 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

0

unknown

null

{"alex_mp_file_key": "1213", "alex_mp_id": "mp-1102018", "alex_mp_split": "val", "chemical_system": "Hf-P", "dft_bulk_modulus": NaN, "dft_mag_density": 5.077509408792332e-09, "hhi_score": 3244.1124805460904, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 140.03726196289062, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "9214971789980902701213490842913185427029038222275198577338738498647281053723027601147306149015912093176217691799220746410925075334357223949712168130484260", "id": "MD_9214971789980902701213490"}

MD_9214971789980902701213490

2025-07-10T13:10:13

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PO_6071542675544596096722476

null

[ "alex_mp_val_mp-1102018" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

5666950157319600916675510365453876706453873467065616884836419228013275059768034623585243171217962589273393621224205542187954052549660524300822233938126087

CO_5666950157319600916675510

Alex_MP-20_validation

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

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

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

76

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null

0

2025-07-10T09:12:15

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2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

Bi6Ce2Dy3Pr

A6B3C2D

[ 58, 58, 59, 66, 66, 66, 83, 83, 83, 83, 83, 83 ]

[ "Bi", "Ce", "Dy", "Pr" ]

[ 0.5, 0.16666666666666666, 0.25, 0.08333333333333333 ]

4

12

[ [ 4.443229616156674, 0, -1.0194941320534097 ], [ 0.47055240645593976, -8.908467122500353, 2.0507939404297546 ], [ -4.443229616156674, 0, -9.17264774794659 ] ]

[ [ -0.5838408536710598, -2.9611849835103214, -2.5445353553891636 ], [ 1.0543932601269992, -5.947282138990031, -5.596812584181081 ], [ -2.221614808078337, 0, -9.682394813973294 ], [ -1.9863386048503675, -4.454233561250176, -8.656997843758417 ], [ -0.3439029945215021, -7.424778403912096, -1.49882163496074 ], [ 0.8144554009774413, -1.4836887185882572, -6.642526304609505 ], [ 1.507008531197368, -0.7141559971730216, -3.6241934064238306 ], [ -1.2934124446783886, -3.6793235109104567, -5.637039282642303 ], [ -1.036456124741429, -8.194311125327332, -4.517154533146415 ], [ 0.34528368383647917, -6.619391774868933, 1.5048390548622401 ], [ 0.12526872261946062, -2.289075347631421, -9.646186994432485 ], [ 1.7639648511343273, -5.229143611589896, -2.504308656927942 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9999826606075243701548514748392826656974428214705357733701408042643071032618894487086471307930215987634900264872854396116067584538922805952754965687424281

1

VASP

PBE

null

{"alex_mp_file_key": "62040", "alex_mp_id": "alex<agm004622537>", "alex_mp_split": "val", "chemical_system": "Bi-Ce-Dy-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0043886072937108, "hhi_score": 4781.489888160909, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.99190139770508, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1067625020008787255331699777089243763470711395458312316231598224053804141077734431986557386103151565822408444553744581118728702213624515995328675569165360", "id": "MD_1067625020008787255331699"}

MD_1067625020008787255331699

2025-07-10T13:10:13

8859010876001790558906988007684708307087488211397994015846101638186690833886364062683660209904455451490994502794909231329200074046393384526077774163445444

PO_8859010876001790558906988

null

[ "alex_mp_val_agm004622537" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

8400503771788636283546648697437841108346514349435255340789554124298827822968079499395108630618642527598893111509335597867018513309426321222717255237977489

CO_8400503771788636283546648

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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

CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

ErLa4NdTm2

A4B2CD

[ 57, 57, 57, 57, 60, 68, 69, 69 ]

[ "Er", "La", "Nd", "Tm" ]

[ 0.125, 0.5, 0.125, 0.25 ]

4

8

[ [ 6.00184881, 0, 3.6750724670664257e-16 ], [ -3.6750724670664257e-16, 6.00184881, 3.6750724670664257e-16 ], [ 0, 0, 7.70447972 ] ]

[ [ -1.8375362335332129e-16, 3.000924405, 1.9877289561705747 ], [ -1.8375362335332129e-16, 3.000924405, 5.716750763829427 ], [ 3.000924405, 0, 5.716750763829427 ], [ 3.000924405, 0, 1.9877289561705747 ], [ 0, 0, 0 ], [ 3.000924405, 3.000924405, 3.8522398600000005 ], [ 3.000924405, 3.000924405, 3.6750724670664257e-16 ], [ 0, 0, 3.85223986 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

9308397183149128375953632531501336284248274943253030556861885438875665376559530471332142127983558263843859438922727661847450388284242443141666617160045326

1

VASP

PBE

null

{"alex_mp_file_key": "29016", "alex_mp_id": "alex<agm004771289>", "alex_mp_split": "val", "chemical_system": "Er-La-Nd-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -2.705235889106565e-05, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 27.559144973754883, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "12406141362756103412090357708388016056194394457477177204695415578547376656210150741718709577150871619802403891419664940925042879285398126024415167751463924", "id": "MD_1240614136275610341209035"}

MD_1240614136275610341209035

2025-07-10T13:10:13

12476406408552304570228876781668479254000602771056676799568391775110816606302000110051999261790449910201829754892226758081631435842053819533678806464625332

PO_1247640640855230457022887

null

[ "alex_mp_val_agm004771289" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

2257819132943745351190535860658490530234142071122392193610066023515319492597586833888579828336041057752586624593512131659237750195896743675212530695634538

CO_2257819132943745351190535

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

0

null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

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2025

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CC-BY-4.0

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

null

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DS_2dgg8tui3p9x_0

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

Cl10In4Li2Mg2

Cl5In2LiMg

A5B2CD

[ 3, 3, 12, 12, 49, 49, 49, 49, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]

[ "Cl", "In", "Li", "Mg" ]

[ 0.5555555555555556, 0.2222222222222222, 0.1111111111111111, 0.1111111111111111 ]

4

18

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[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "44914", "alex_mp_id": "alex<agm005161542>", "alex_mp_split": "val", "chemical_system": "Cl-In-Li-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 8.958365162188468e-05, "hhi_score": 1749.3539839368975, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.427257537841797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "6758904919092507721967445970226601687942388031309208168086936537065016715423971054523362020346128954333047517339710180261839882451199049984395640467534183", "id": "MD_6758904919092507721967445"}

MD_6758904919092507721967445

2025-07-10T13:10:13

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PO_8635607631081502027814507

null

[ "alex_mp_val_agm005161542" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

6073536365102587679959852512703366472870556117144482303711207153144156222022659879377756582994249072754896149554654699323998601311649477230323136481946771

CO_6073536365102587679959852

Alex_MP-20_validation

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

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

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

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2025-07-10T09:12:15

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2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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

RhRu3

A3B

[ 44, 44, 44, 45 ]

[ "Rh", "Ru" ]

[ 0.25, 0.75 ]

2

4

[ [ 2.70065176, 0, 1.653672266747833e-16 ], [ -2.7120150460794774e-16, 4.429056684699112, -1.5703642614814741 ], [ 0, 0, 4.69921132 ] ]

[ [ 1.3503258799999998, 2.214528342349556, -0.785182130740737 ], [ 1.35032588, 0, 2.34960566 ], [ -1.3560075230397387e-16, 2.214528342349556, 1.5644235292592628 ], [ 0, 0, 0 ] ]

[ true, true, true ]

[ 1, 1, 1 ]

3

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1

VASP

PBE

null

{"alex_mp_file_key": "17898", "alex_mp_id": "alex<agm003165675>", "alex_mp_split": "val", "chemical_system": "Rh-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": -4.696768187948686e-07, "hhi_score": 8000.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 282.9764099121094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "9771759819915028167655712537447552028935466394432316057601152370649997640987294733570205613271881018468875230457247666829570270695121910637029083100507958", "id": "MD_9771759819915028167655712"}

MD_9771759819915028167655712

2025-07-10T13:10:13

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PO_2171506550742274836935341

null

[ "alex_mp_val_agm003165675" ]

[ "DS_2dgg8tui3p9x_0" ]

2025-07-10T13:10:10

7702723462425589509595135233327529640349726678608418174086932253984186972832680503655904625845864748835487076275452375249944894068430348524236468506696371

CO_7702723462425589509595135

Alex_MP-20_validation

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

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

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

76

67,521

647,222

0

4,345

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null

0

2025-07-10T09:12:15

[ [ 1, 1, 1 ] ]

[ 3 ]

2025

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CC-BY-4.0

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

null

11256818953823146639415024977803927484128017513592860701529138831495025813886703160791398781982164630778038222082038736568147974303912088703032121272983706

DS_2dgg8tui3p9x_0

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