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Ag4Cl2
Ag2Cl
A2B
[ 47, 47, 47, 47, 17, 17 ]
[ "Ag", "Cl" ]
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{"alex_mp_file_key": "150978", "alex_mp_id": "alex<agm003204265>", "alex_mp_split": "test", "chemical_system": "Ag-Cl", "dft_bulk_modulus": NaN, "dft_mag_density": -1.341297032544444e-05, "hhi_score": 1414.1140509910051, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.60019302368164, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "8204107443279038961269558373704609682894389961449923740262112315055287957773278456538556627675757855152418077015254532288362339276776147190220948216526327", "id": "MD_8204107443279038961269558"}
MD_8204107443279038961269558
2025-07-10T12:24:23
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PO_1620552354629428683118023
null
null
null
[ "alex_mp_test_agm003204265" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:18
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CO_9799659468928095320492061
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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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}
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Pt6Sm10
Pt3Sm5
A5B3
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2
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{"alex_mp_file_key": "16321", "alex_mp_id": "alex<agm003291005>", "alex_mp_split": "test", "chemical_system": "Pt-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -2.137201360370032e-06, "hhi_score": 5726.309223575448, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 100.98934936523438, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mcm", "hash": "12393874301130126575582246200166775668880482837734011930513512159081387760629675431542792243631939975325496356917827010513503302976345964890191376203604064", "id": "MD_1239387430113012657558224"}
MD_1239387430113012657558224
2025-07-10T12:24:20
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PO_1228318573385980689263138
null
null
null
[ "alex_mp_test_agm003291005" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:14
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CO_9801337899198898856241281
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Cs2Ge4I12Li2
CsGe2I6Li
A6B2CD
[ 55, 55, 3, 3, 32, 32, 32, 32, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
[ "Cs", "Ge", "I", "Li" ]
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{"alex_mp_file_key": "228627", "alex_mp_id": "alex<agm004974692>", "alex_mp_split": "test", "chemical_system": "Cs-Ge-I-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 4545.841836376758, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 5.063525676727295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "11541819764337246597624130498627059356433100110401870152097309651992887650956687730195292816716759572830057311153936137463254735918166621908279685161023296", "id": "MD_1154181976433724659762413"}
MD_1154181976433724659762413
2025-07-10T12:24:23
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PO_1595798142702330921613027
null
null
null
[ "alex_mp_test_agm004974692" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:19
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CO_9806907392351133786016817
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Co2InTi
Co2InTi
A2BC
[ 22, 49, 27, 27 ]
[ "Co", "In", "Ti" ]
[ 0.5, 0.25, 0.25 ]
3
4
[ [ 3.05587819, 0, 1.8711857219838538e-16 ], [ -1.8711857219838538e-16, 3.05587819, 1.8711857219838538e-16 ], [ 0, 0, 6.13042695 ] ]
[ [ 1.527939095, 1.527939095, 1.8711857219838538e-16 ], [ 1.527939095, 1.527939095, 3.065213475 ], [ 0, 0, 4.768827368793399 ], [ 0, 0, 1.361599581206601 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "174837", "alex_mp_id": "alex<agm001116762>", "alex_mp_split": "test", "chemical_system": "Co-In-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0191304839710555, "hhi_score": 2225.839811380012, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 141.0796356201172, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "686582555202476379490086531765387370795846856081799480267027963438805402561536204606286659335475482898977744623589199542313072222176615256476410608227151", "id": "MD_6865825552024763794900865"}
MD_6865825552024763794900865
2025-07-10T12:24:22
3332303466884281583351506446678368947610208172233105160524173460920663711634387979811702165571282370316120233289001775914763465270237241751875826202708572
PO_3332303466884281583351506
null
null
null
[ "alex_mp_test_agm001116762" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:18
9817840993808647677699486801968359123969272181847610791829785691527368450638858969375095465630700596853506634909220586528513965013983893186896401456190118
CO_9817840993808647677699486
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
AgMgSc2
AgMgSc2
A2BC
[ 12, 21, 21, 47 ]
[ "Ag", "Mg", "Sc" ]
[ 0.25, 0.25, 0.5 ]
3
4
[ [ 3.2435520736551644, 0, -0.9624029464001947 ], [ 0.6316464768677664, -4.529224954249357, 2.1288154275968734 ], [ -3.2435520736551644, 0, -4.984612043599805 ] ]
[ [ -0.26577955670577935, -3.2774206409235926, -0.8957472938871877 ], [ 0.6410583502236855, -4.509921306909847, -3.7864790042604186 ], [ 0.904309176580325, -1.2469638853249085, -2.89925419943518 ], [ 1.9213042390961759, -2.288756643049543, 0.5282876655752116 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "190852", "alex_mp_id": "alex<agm003167874>", "alex_mp_split": "test", "chemical_system": "Ag-Mg-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0036071254485803, "hhi_score": 2556.548738738908, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 60.75852584838867, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imm2", "hash": "4552259129248711503157084240207375823764081374017359785553507022720608486729877010653362168170199952675860370086943596255844615334342247296185508091234037", "id": "MD_4552259129248711503157084"}
MD_4552259129248711503157084
2025-07-10T12:24:20
3655983440266803351866891310636801173802889850513485526912249184350054731311259392589181535641263039212480557650026085926026356168818353857126755258593724
PO_3655983440266803351866891
null
null
null
[ "alex_mp_test_agm003167874" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:15
9820785637959585202412747576800815789994613075237803663880827055357245909973987054960051075605260096332819729580683923111630396910120253472332793537808237
CO_9820785637959585202412747
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
76
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2025-07-10T08:28:36
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2025
[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
CeGe2Tm
CeGe2Tm
A2BC
[ 58, 69, 32, 32 ]
[ "Ce", "Ge", "Tm" ]
[ 0.25, 0.5, 0.25 ]
3
4
[ [ 4.02145043, 0, 2.4624281985146234e-16 ], [ -2.459768305149644e-16, 4.017106494480254, -1.6110910844619026 ], [ 0, 0, 5.81368715 ] ]
[ [ 2.010725215, 0.06404689807900571, 0.1596950120982604 ], [ -1.8249482754416083e-16, 2.9803667093438015, 1.6175813151067986 ], [ 2.010725215, 1.1738224998129023, 2.9268176946541575 ], [ -1.138388815065613e-16, 1.8591300215836986, 4.635568567260274 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "518462", "alex_mp_id": "alex<agm003629852>", "alex_mp_split": "test", "chemical_system": "Ce-Ge-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0056940604608592, "hhi_score": 2716.27909356941, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 63.708717346191406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "2765946754406908029072019454374918561408966596803067966218869841470214056439775908709903232577559537109644249668518176307858312407903304960157430458765066", "id": "MD_2765946754406908029072019"}
MD_2765946754406908029072019
2025-07-10T12:24:23
5123220595444294777203743361297198181195315568844196095217198912875169313488202429368850843620061443667509174020925518897713155888911693355551106852580590
PO_5123220595444294777203743
null
null
null
[ "alex_mp_test_agm003629852" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:18
9828595952046776498256481072577057269190351714802690917124369991311995474290203583410301172756798583859865497113729474611130962044052665398540340176710882
CO_9828595952046776498256481
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Br12Cs6Ga2
Br6Cs3Ga
A6B3C
[ 55, 55, 55, 55, 55, 55, 31, 31, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
[ "Br", "Cs", "Ga" ]
[ 0.6, 0.3, 0.1 ]
3
20
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1
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PBE
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null
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{"alex_mp_file_key": "350184", "alex_mp_id": "alex<agm003579487>", "alex_mp_split": "test", "chemical_system": "Br-Cs-Ga", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 6153.626890547384, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.981894493103027, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "7605126256655014402481855610163621930837075840869413498373603210849259133750645019464056414273518215966649480590755433349060096982879839543769756692701147", "id": "MD_7605126256655014402481855"}
MD_7605126256655014402481855
2025-07-10T12:24:21
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PO_4300393380795187541340733
null
null
null
[ "alex_mp_test_agm003579487" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:16
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CO_9829676539877900387082791
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
BiGaSn
BiGaSn
ABC
[ 31, 50, 83 ]
[ "Bi", "Ga", "Sn" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
3
3
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1
VASP
PBE
null
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null
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{"alex_mp_file_key": "345245", "alex_mp_id": "alex<agm001832665>", "alex_mp_split": "test", "chemical_system": "Bi-Ga-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0002792046174224, "hhi_score": 3966.378838760847, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.03456115722656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4mm", "hash": "5606315464302697459733872482668589230308100365658626351010089396710901118646607845666535866355332325850829047486055312859384276955855130269706753962220344", "id": "MD_5606315464302697459733872"}
MD_5606315464302697459733872
2025-07-10T12:24:22
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PO_8660497415970651430695018
null
null
null
[ "alex_mp_test_agm001832665" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:16
9836844761677613295255733409285906336738790198479262062217586054240522210575388805199887868843190583193233362903810737428936189106166380687284215984474083
CO_9836844761677613295255733
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
CdF6PdRb2
CdF6PdRb2
A6B2CD
[ 37, 37, 48, 46, 9, 9, 9, 9, 9, 9 ]
[ "Cd", "F", "Pd", "Rb" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
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PBE
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{"alex_mp_file_key": "435888", "alex_mp_id": "alex<agm004486096>", "alex_mp_split": "test", "chemical_system": "Cd-F-Pd-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 1.333286703696598e-05, "hhi_score": 4355.459964179493, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.72687911987305, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "4798593101611045986270594739034168906284882313716124989869280358103813062444104828605179610365784012381089989080999662988030671251998449457784185558645984", "id": "MD_4798593101611045986270594"}
MD_4798593101611045986270594
2025-07-10T12:24:23
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PO_9584263152236070344992726
null
null
null
[ "alex_mp_test_agm004486096" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:18
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CO_9858927142080732105585653
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Cr2Os4
CrOs2
A2B
[ 24, 24, 76, 76, 76, 76 ]
[ "Cr", "Os" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
6
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PBE
null
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{"alex_mp_file_key": "158687", "alex_mp_id": "alex<agm003203667>", "alex_mp_split": "test", "chemical_system": "Cr-Os", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002210676235315, "hhi_score": 8498.827996645208, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 331.2151184082031, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11986181579517586080262224977847555225179356644608104317827329132619977029358148511595429683693056656856426763842975910798741867297383317152170372362299823", "id": "MD_1198618157951758608026222"}
MD_1198618157951758608026222
2025-07-10T12:24:20
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PO_5429448086598779424475993
null
null
null
[ "alex_mp_test_agm003203667" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:14
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CO_9870192435079316457816706
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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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}
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
PbTlY2
PbTlY2
A2BC
[ 39, 39, 81, 82 ]
[ "Pb", "Tl", "Y" ]
[ 0.25, 0.25, 0.5 ]
3
4
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VASP
PBE
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{"alex_mp_file_key": "214793", "alex_mp_id": "alex<agm003184073>", "alex_mp_split": "test", "chemical_system": "Pb-Tl-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -9.252293581731308e-07, "hhi_score": 3671.157492004513, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 44.561824798583984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "8744882637754605112768299866678322147391105942267924407665392066809052955654155546667214868760458213080489119836932718775219342445417136429212031972680372", "id": "MD_8744882637754605112768299"}
MD_8744882637754605112768299
2025-07-10T12:24:22
10803230318319553972973130077608646073532666794136273961241484870001180952415063506331973242941935034858735794093582485505388924147940293517710513198287292
PO_1080323031831955397297313
null
null
null
[ "alex_mp_test_agm003184073" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:16
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CO_9889523734725587382659788
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Ag12Pt4
Ag3Pt
A3B
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 78, 78, 78, 78 ]
[ "Ag", "Pt" ]
[ 0.75, 0.25 ]
2
16
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PBE
null
null
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{"alex_mp_file_key": "3218", "alex_mp_id": "alex<agm003220565>", "alex_mp_split": "test", "chemical_system": "Ag-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -4.321705489708488e-05, "hhi_score": 4296.047455062633, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 111.24393463134766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "1276014004046385323317373062004507028269069140360557711716983591103688003409561615716659387433240948960161351180832537220955804000484593585253291139581655", "id": "MD_1276014004046385323317373"}
MD_1276014004046385323317373
2025-07-10T12:24:22
10435123563117176734093344313000665819682942569991892897336381624644572578632211285190376128038824104946651196320545382230878321298930623286653933500269621
PO_1043512356311717673409334
null
null
null
[ "alex_mp_test_agm003220565" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:17
9897069232082209485475387830882538287725316991804445351809422649807849626181205647205621043006203966500154107031296403447759849946595354736444499945291288
CO_9897069232082209485475387
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
CsF6Sb
CsF6Sb
A6BC
[ 55, 51, 9, 9, 9, 9, 9, 9 ]
[ "Cs", "F", "Sb" ]
[ 0.125, 0.75, 0.125 ]
3
8
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1
VASP
PBE
null
null
null
null
null
5.0381
unknown
null
null
null
null
{"alex_mp_file_key": "58886", "alex_mp_id": "mp-9636", "alex_mp_split": "test", "chemical_system": "Cs-F-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": -6.283335860312525e-10, "hhi_score": 3749.8449056980176, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 17.890869140625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "7545137189740089870313201103798012224441542245958844904574577821320604139085937545989235478345864384231093341405776600541329006870616031937134623061080464", "id": "MD_7545137189740089870313201"}
MD_7545137189740089870313201
2025-07-10T12:24:22
6620428749463246924851272849771008367467203052915899443460620793117323460634057621892161503232731451587742818407186215734884005629837243672921556329067292
PO_6620428749463246924851272
null
null
null
[ "alex_mp_test_mp-9636" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:16
9902281200779551870070598256518816164038653856644386262613539094461405980405701232673372004283194879950137644432155686875416971742192547065273038243255332
CO_9902281200779551870070598
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Au2Na2P2Rh2
AuNaPRh
ABCD
[ 11, 11, 15, 15, 45, 45, 79, 79 ]
[ "Au", "Na", "P", "Rh" ]
[ 0.25, 0.25, 0.25, 0.25 ]
4
8
[ [ 3.91163177, 0, 2.395183663286798e-16 ], [ -2.395183663286798e-16, 3.91163177, 2.395183663286798e-16 ], [ 0, 0, 10.38080667 ] ]
[ [ -1.197591831643399e-16, 1.955815885, 2.7854964906985047 ], [ 1.955815885, 0, 7.595310179301495 ], [ -1.197591831643399e-16, 1.955815885, 9.070070378722049 ], [ 1.955815885, 0, 1.3107362912779512 ], [ 0, 0, 0 ], [ 1.9558158849999998, 1.955815885, 2.395183663286798e-16 ], [ 1.9558158849999998, 1.955815885, 5.190403335 ], [ 0, 0, 5.190403335 ] ]
[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "305644", "alex_mp_id": "alex<agm005216327>", "alex_mp_split": "test", "chemical_system": "Au-Na-P-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001088215265339, "hhi_score": 3362.215782975426, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 67.61840057373047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/nmm", "hash": "13029354981139149326564131257174090765498666877280764795377609391155173631337927103698481736526203406124586018232651235690010336664737666808699228259558400", "id": "MD_1302935498113914932656413"}
MD_1302935498113914932656413
2025-07-10T12:24:22
2545208293778720748272947581068506271204246524786683394975795455558933599985066201455060662803606094533688043135744654795638360512809075713108221520587415
PO_2545208293778720748272947
null
null
null
[ "alex_mp_test_agm005216327" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:16
9916109293223275409549744933454728595620748094237979788090748376976486779965718596527989980820834162127247761950753290240776377695002270116802431416591000
CO_9916109293223275409549744
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Al4Nd6
Al2Nd3
A3B2
[ 60, 60, 60, 60, 60, 60, 13, 13, 13, 13 ]
[ "Al", "Nd" ]
[ 0.4, 0.6 ]
2
10
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VASP
PBE
null
null
null
null
null
null
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null
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{"alex_mp_file_key": "37265", "alex_mp_id": "alex<agm002248261>", "alex_mp_split": "test", "chemical_system": "Al-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": -9.375180881833934e-07, "hhi_score": 2867.156348007721, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.65733337402344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "12495814211437737781129743820562304259336747276219497345323954637361725082204038936062490102840399265624908289543919357364034144353772429684415898512291680", "id": "MD_1249581421143773778112974"}
MD_1249581421143773778112974
2025-07-10T12:24:22
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PO_3455713981748158639874960
null
null
null
[ "alex_mp_test_agm002248261" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:17
9928103036827499785900846319763508352001823043109389932261976291990108185309192764321747390221570106704815440416152216370064025011994712183025377858313012
CO_9928103036827499785900846
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Er2LaS4Sm
Er2LaS4Sm
A4B2CD
[ 57, 62, 68, 68, 16, 16, 16, 16 ]
[ "Er", "La", "S", "Sm" ]
[ 0.25, 0.125, 0.5, 0.125 ]
4
8
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
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{"alex_mp_file_key": "449751", "alex_mp_id": "alex<agm004830484>", "alex_mp_split": "test", "chemical_system": "Er-La-S-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -8.056545315870343e-05, "hhi_score": 2741.8478309505163, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.91078186035156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "6603851406275033980852331945230663191716322855071204224559257081650860977742863175453434079408044014157708292072944503897050974548340716304898438225366255", "id": "MD_6603851406275033980852331"}
MD_6603851406275033980852331
2025-07-10T12:24:22
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PO_2548655040531915622603646
null
null
null
[ "alex_mp_test_agm004830484" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:18
993038611871561204711019462447036784916012334067222505291547923101790184216460607213246091048796617757606453174210048178988075526753588246289097771166061
CO_9930386118715612047110194
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Nb2Te4V
Nb2Te4V
A4B2C
[ 41, 41, 23, 52, 52, 52, 52 ]
[ "Nb", "Te", "V" ]
[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]
3
7
[ [ 3.6083994123858156, 0, -0.9097380834064875 ], [ 0.7244372399211538, -6.14384863404676, 2.8734192384841415 ], [ -3.6083994123858156, 0, -6.701336996593512 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "570881", "alex_mp_id": "alex<agm003450497>", "alex_mp_split": "test", "chemical_system": "Nb-Te-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0138181959472469, "hhi_score": 5767.635438496998, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 65.56737518310547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3153282918731986203986409773862604392946085683133092453686278370404708481671638177073749679501469514100228851101587137961491007247177840881842560506902716", "id": "MD_3153282918731986203986409"}
MD_3153282918731986203986409
2025-07-10T12:24:23
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PO_8942802085377069032956757
null
null
null
[ "alex_mp_test_agm003450497" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:18
9931727746866225558612066498850990677815684066681623559625873940053506979799836494532009063263506642874395754560878817197939479429161379961479719240928385
CO_9931727746866225558612066
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Cd2Ce4In2Ir2
CdCe2InIr
A2BCD
[ 58, 58, 58, 58, 48, 48, 49, 49, 77, 77 ]
[ "Cd", "Ce", "In", "Ir" ]
[ 0.2, 0.4, 0.2, 0.2 ]
4
10
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{"alex_mp_file_key": "607676", "alex_mp_id": "alex<agm005001543>", "alex_mp_split": "test", "chemical_system": "Cd-Ce-In-Ir", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0096654430316578, "hhi_score": 4278.631313261243, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 77.7624740600586, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "8962837855461608706527878890885598161042278431580177458737899986564913515707781124742781936478549615415522337658373485754178593491836247009928465857621249", "id": "MD_8962837855461608706527878"}
MD_8962837855461608706527878
2025-07-10T12:24:22
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PO_1137107983502315928370501
null
null
null
[ "alex_mp_test_agm005001543" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:16
9948726134296781562266304892549794240173124276502002792191048773151505123089246573267494642622099201110724330281264664615848758015785723502285564803152321
CO_9948726134296781562266304
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Dy2ErSe6Y3
Dy2ErSe6Y3
A6B3C2D
[ 66, 66, 39, 39, 39, 68, 34, 34, 34, 34, 34, 34 ]
[ "Dy", "Er", "Se", "Y" ]
[ 0.16666666666666666, 0.08333333333333333, 0.5, 0.25 ]
4
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PBE
null
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{"alex_mp_file_key": "331206", "alex_mp_id": "alex<agm004600247>", "alex_mp_split": "test", "chemical_system": "Dy-Er-Se-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 3.0838907151609724e-06, "hhi_score": 2530.6400868863666, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 63.09177780151367, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "12267926460753875016955966835703738861990731660041041749449258085198026513477542289431859802477187177182278365370141586406596119432979264461617125725265677", "id": "MD_1226792646075387501695596"}
MD_1226792646075387501695596
2025-07-10T12:24:20
10839536893279786530539041513223186332741517224154462340138759796449407209508715382395196494251447121191272044673197898391951626449946939582126313447830841
PO_1083953689327978653053904
null
null
null
[ "alex_mp_test_agm004600247" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:15
9975039710312098359146341781685059867595198517471593562711762531684201615125764099395669456438381775543903747843995685907562085025000486660264169976945985
CO_9975039710312098359146341
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Br2NaTl
Br2NaTl
A2BC
[ 11, 81, 35, 35 ]
[ "Br", "Na", "Tl" ]
[ 0.5, 0.25, 0.25 ]
3
4
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1
VASP
PBE
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{"alex_mp_file_key": "373863", "alex_mp_id": "alex<agm003615633>", "alex_mp_split": "test", "chemical_system": "Br-Na-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 6308.835137994638, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.387182235717773, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "13112795599628643658351518842067847246012576938356867981543698313373428399864907107952140920490489631496210875595388475665750236517668719029259323692480823", "id": "MD_1311279559962864365835151"}
MD_1311279559962864365835151
2025-07-10T12:24:20
11975530486766731582310702649020005857315930791466497124680098438832214900931758376952579549262794163224646907723905893491324016118254698818084618923513511
PO_1197553048676673158231070
null
null
null
[ "alex_mp_test_agm003615633" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:15
9983566494147081610029824923822987760926122815665330043663617076051060043200225248556833083769727873328512662361458919716534420096013628848432932427997734
CO_9983566494147081610029824
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
AsCl2Lu2
AsCl2Lu2
A2B2C
[ 71, 71, 33, 17, 17 ]
[ "As", "Cl", "Lu" ]
[ 0.2, 0.4, 0.4 ]
3
5
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[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "496134", "alex_mp_id": "alex<agm002261910>", "alex_mp_split": "test", "chemical_system": "As-Cl-Lu", "dft_bulk_modulus": NaN, "dft_mag_density": -2.7105908739246552e-06, "hhi_score": 3007.172802411482, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.25882339477539, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "2274255431080326120514384225464844970677772292461987502140664619421818103946158085798153852255842963047557486556377885027077997492918179676222852634417470", "id": "MD_2274255431080326120514384"}
MD_2274255431080326120514384
2025-07-10T12:24:21
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PO_5253252588491037069222028
null
null
null
[ "alex_mp_test_agm002261910" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:24:16
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CO_9994703903069907197634466
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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4,260
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2025-07-10T08:28:36
[ [ 1, 1, 1 ] ]
[ 3 ]
2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0