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chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
list
elements
list
elements_ratios
list
nelements
int32
nsites
int32
cell
list
positions
list
pbc
list
dimension_types
list
nperiodic_dimensions
int32
structure_hash
string
multiplicity
int32
software
string
method
string
adsorption_energy
float64
atomic_forces
string
atomization_energy
float64
cauchy_stress
string
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
energy
float64
formation_energy
float64
max_force_norm
float64
mean_force_norm
float64
property_object_metadata
string
property_object_metadata_id
string
property_object_last_modified
timestamp[ns]
property_object_hash
string
property_object_id
string
configuration_metadata
string
configuration_metadata_id
string
configuration_labels
list
configuration_names
list
configuration_dataset_ids
list
configuration_last_modified
timestamp[ns]
configuration_hash
string
configuration_id
string
dataset_name
string
dataset_authors
list
dataset_description
string
dataset_elements
list
dataset_nelements
int32
dataset_nproperty_objects
int64
dataset_nconfigurations
int32
dataset_nsites
int64
dataset_adsorption_energy_count
int64
dataset_atomic_forces_count
int64
dataset_atomization_energy_count
int64
dataset_cauchy_stress_count
int64
dataset_electronic_band_gap_count
int64
dataset_energy_count
int64
dataset_energy_mean
float64
dataset_energy_variance
float64
dataset_formation_energy_count
int64
dataset_last_modified
timestamp[ns]
dataset_dimension_types
list
dataset_nperiodic_dimensions
list
dataset_publication_year
string
dataset_total_elements_ratios
list
dataset_license
string
dataset_links
string
dataset_doi
string
dataset_hash
string
dataset_id
string
dataset_extended_id
string
Cl2Pr4PtS
Cl2Pr4PtS
A4B2CD
[ 59, 59, 59, 59, 78, 16, 17, 17 ]
[ "Cl", "Pr", "Pt", "S" ]
[ 0.25, 0.5, 0.125, 0.125 ]
4
8
[ [ 4.10159444, 0, 2.5115022511732906e-16 ], [ -4.2858059388226328e-16, 6.999252260825861, -2.365593662356289 ], [ 0, 0, 7.43475906 ] ]
[ [ -1.1363433010059657e-16, 1.8557894436128557, 5.1482265133712275 ], [ -3.149462637816667e-16, 5.143462817213005, -0.07906111572751669 ], [ 2.0507972199999998, 5.367202804780675, 3.9580829666561 ], [ 2.05079722, 1.6320494560451857, 1.1110824309876115 ], [ 2.05079722, 3.4996261304129304, -1.1827968311781443 ], [ 0, 0, 0 ], [ -2.1429029694113164e-16, 3.4996261304129304, 2.534582698821856 ], [ 2.05079722, 0, 3.71737953 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "455946", "alex_mp_id": "alex<agm004814416>", "alex_mp_split": "test", "chemical_system": "Cl-Pr-Pt-S", "dft_bulk_modulus": NaN, "dft_mag_density": -5.62224782940681e-09, "hhi_score": 4248.583543696215, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 68.97825622558594, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "6127974945958292961856322877512051595568914937398390490915908485138348819337949270461507378191816100608697743240986253463184563191226313343629768285142887", "id": "MD_6127974945958292961856322"}
MD_6127974945958292961856322
2025-07-10T12:21:12
12272043033833413620490681125118578454986341902616097818285800410363567580560757096463365191642205869486568163082754086498340986503410671994285745895540741
PO_1227204303383341362049068
null
null
null
[ "alex_mp_test_agm004814416" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10003428876262122305696942659015239830954543444616844066653110639535699458500962981103136411287592390592596442020130324455795040782292810468045882465961363
CO_1000342887626212230569694
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
76
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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
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Ce2ClRu
Ce2ClRu
A2BC
[ 58, 58, 44, 17 ]
[ "Ce", "Cl", "Ru" ]
[ 0.5, 0.25, 0.25 ]
3
4
[ [ -1.7910766679338312, -3.4095858730646116, -1.0183072154511377 ], [ -3.8513934434459856, 0, -1.0183072154511377 ], [ 0, 0, -7.79243277 ] ]
[ [ -1.4919828496462688, -0.9015632420894847, -2.149525724179558 ], [ -4.150487261733548, -2.5080226309751272, -7.679521476722716 ], [ 0, 0, 0 ], [ -2.8212350556899084, -1.7047929365323058, -4.914523600451138 ] ]
[ true, true, true ]
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3
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "444218", "alex_mp_id": "alex<agm001934431>", "alex_mp_split": "test", "chemical_system": "Ce-Cl-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0112331203049451, "hhi_score": 4152.2206092308425, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.33409881591797, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "10350428246491232213537703654414390356261718878062229995779133632475213529303866054175072788322360278351101142621259497860173133699204777748195320616650878", "id": "MD_1035042824649123221353770"}
MD_1035042824649123221353770
2025-07-10T12:21:12
332992856045364359064643616769375307354222284312690674352494817385395790459814354545789573528811144951795242835898656221947946611711025321322925297516832
PO_3329928560453643590646436
null
null
null
[ "alex_mp_test_agm001934431" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10006905613791770788110783334455248393331339619275656245472891120728235385567025000861498925359186800628386688637428390345539343411795784891091222215191239
CO_1000690561379177078811078
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
76
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2025-07-10T08:28:36
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2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Cu2LiMg
Cu2LiMg
A2BC
[ 3, 12, 29, 29 ]
[ "Cu", "Li", "Mg" ]
[ 0.5, 0.25, 0.25 ]
3
4
[ [ 2.744842800498433, 0, -0.8246196366403606 ], [ 0.4301242131330693, -4.224466966353569, 1.4317186946316458 ], [ -2.744842800498433, 0, -4.15595515335964 ] ]
[ [ -1.1286830087596436, -1.9132985178388533, -3.756953259704021 ], [ -0.3920023717584884, -3.3518579859226905, -1.3048257425064922 ], [ 0.36997088826225516, -4.152962962566354, 1.2314913748583112 ], [ 0.8536036248393332, -1.143047949556025, -2.139255397748505 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4599750040082111126416259850346723723209717417768265356142746661639169000621987889950438976603396870740808047365308263456435214941203152987575566559970966
1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "827", "alex_mp_id": "alex<agm003177546>", "alex_mp_split": "test", "chemical_system": "Cu-Li-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -1.7315344561061062e-08, "hhi_score": 1464.8580883931843, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 64.7292709350586, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cm", "hash": "12769615527485251971285866150101600204979247412531874999490090677279400974610984745531081590899546584429560701802159116978099099423297652612583062054418606", "id": "MD_1276961552748525197128586"}
MD_1276961552748525197128586
2025-07-10T12:21:10
11291245772409240506026493681076578454375850753921201529852108152145502685696901149918051492338261288567619207268208141269564698307990291524762585768522625
PO_1129124577240924050602649
null
null
null
[ "alex_mp_test_agm003177546" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
10034065733999049584828892829861512746318015364473880380502951169429517009832242054729033763430995019139726244400150634965601766398498897419859660185200090
CO_1003406573399904958482889
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
76
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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
CaIn2Pd3
CaIn2Pd3
A3B2C
[ 20, 49, 49, 46, 46, 46 ]
[ "Ca", "In", "Pd" ]
[ 0.16666666666666666, 0.3333333333333333, 0.5 ]
3
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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": "72787", "alex_mp_id": "alex<agm002260383>", "alex_mp_split": "test", "chemical_system": "Ca-In-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -2.6061822586656192e-08, "hhi_score": 5218.344103474857, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 72.86813354492188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "573880789868496330627493314569318018931581843571397624435313415856825953500014254526928261525533289813356721085049238082609949731237298920654444312902336", "id": "MD_5738807898684963306274933"}
MD_5738807898684963306274933
2025-07-10T12:21:11
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PO_9705019509917933842223681
null
null
null
[ "alex_mp_test_agm002260383" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10036275644472640579021968004087567014309484650460749933319687034638902159106336444063909355082474708237200710869331079281683237088053638480690733205687035
CO_1003627564447264057902196
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
ErHo4Rh5
ErHo4Rh5
A5B4C
[ 67, 67, 67, 67, 68, 45, 45, 45, 45, 45 ]
[ "Er", "Ho", "Rh" ]
[ 0.1, 0.4, 0.5 ]
3
10
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "189816", "alex_mp_id": "alex<agm003649907>", "alex_mp_split": "test", "chemical_system": "Er-Ho-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 1.296021264448703e-07, "hhi_score": 4979.366476726658, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 122.78685760498048, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1836828759410193997174287022704156799352487450078180044892642490569200742297940103798968578619955640212044420306273988048637476511679985011215340823004381", "id": "MD_1836828759410193997174287"}
MD_1836828759410193997174287
2025-07-10T12:21:13
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PO_5988727594304887987045536
null
null
null
[ "alex_mp_test_agm003649907" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10042013926790165049201015693844725000684337010108810626978665751171716304154957167520963709087796794746347657800216458019946342971772322992105197349411951
CO_1004201392679016504920101
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Cs4Pb2Tl4
Cs2PbTl2
A2B2C
[ 55, 55, 55, 55, 81, 81, 81, 81, 82, 82 ]
[ "Cs", "Pb", "Tl" ]
[ 0.4, 0.2, 0.4 ]
3
10
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PBE
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{"alex_mp_file_key": "197606", "alex_mp_id": "alex<agm003392340>", "alex_mp_split": "test", "chemical_system": "Cs-Pb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 2.086222069869767e-07, "hhi_score": 5244.86993926415, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 13.511102676391602, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "10747161313535263818040044920794577619932545208966565762647922875294150332276517856328433090657599130038136420707180743096123223568748210939255910653510492", "id": "MD_1074716131353526381804004"}
MD_1074716131353526381804004
2025-07-10T12:21:09
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PO_8375984696825043539480203
null
null
null
[ "alex_mp_test_agm003392340" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
10046125188795265831879313279068129262540524747386474476006076129193937513980346439018432528827799517421063048488457964334000014300230962849730104999853485
CO_1004612518879526583187931
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Al2Ni4Zr2
AlNi2Zr
A2BC
[ 40, 40, 13, 13, 28, 28, 28, 28 ]
[ "Al", "Ni", "Zr" ]
[ 0.25, 0.5, 0.25 ]
3
8
[ [ -2.0465504200000004, -3.544729307691425, -5.012602842293343e-16 ], [ -2.0465504199999995, 3.544729307691425, 2.5063014211466715e-16 ], [ 0, 0, -8.09226452 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "113610", "alex_mp_id": "alex<agm002327035>", "alex_mp_split": "test", "chemical_system": "Al-Ni-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002128938853591, "hhi_score": 1868.669164779028, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 145.96755981445312, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "6032720505571383957988622942162249266884241659255101140321933017617630605915301343017668668773502334164170706873079582203062385310588008144695159802002735", "id": "MD_6032720505571383957988622"}
MD_6032720505571383957988622
2025-07-10T12:21:12
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PO_3837270162660712258148739
null
null
null
[ "alex_mp_test_agm002327035" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10058988083457847437988453655156170449900307230855670777134515289671504795287828962951998028284315695734222069236269111753009826918202870134016709993893784
CO_1005898808345784743798845
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Au2Sn4Sr2
AuSn2Sr
A2BC
[ 38, 38, 50, 50, 50, 50, 79, 79 ]
[ "Au", "Sn", "Sr" ]
[ 0.25, 0.5, 0.25 ]
3
8
[ [ 4.553676036059165, 0, -0.9913278298242076 ], [ -2.9231925065539695e-16, 4.77393565, 2.9231925065539695e-16 ], [ 0, 0, 10.4624919 ] ]
[ [ 0.48842628981897784, 3.5804517375000002, 7.355473897055575 ], [ 4.065249746240187, 1.1934839125, 2.115690173120217 ], [ 3.421231950908047, 3.5804517375000002, 9.66738159142563 ], [ 1.1324440851511175, 1.1934839125, -0.19621752124983718 ], [ 2.1233359667655667, 3.5804517375000002, 3.959076757777999 ], [ 2.430340069293598, 1.1934839125, 5.512087312397794 ], [ 1.509809813854681, 3.5804517375000002, 1.3330529071320298 ], [ 3.0438662222044837, 1.1934839125, 8.138111163043762 ] ]
[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "20796", "alex_mp_id": "alex<agm002244062>", "alex_mp_split": "test", "chemical_system": "Au-Sn-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -5.768461653948789e-07, "hhi_score": 1608.597705213936, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.98667907714844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "12809803357914472170596039764325442755704803996656818568668706777185310439120309992224439331428496339008052107891963691964530825040524760955099393268209192", "id": "MD_1280980335791447217059603"}
MD_1280980335791447217059603
2025-07-10T12:21:13
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PO_8315162026970411998457792
null
null
null
[ "alex_mp_test_agm002244062" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10094977990423702229027674381360254482284469616339636826650072974576566536438788057708706527911104411017776487773777522084595612249051266401240034023191442
CO_1009497799042370222902767
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ba2CuGa7
Ba2CuGa7
A7B2C
[ 56, 56, 31, 31, 31, 31, 31, 31, 31, 29 ]
[ "Ba", "Cu", "Ga" ]
[ 0.2, 0.1, 0.7 ]
3
10
[ [ 4.54789648, 0, 2.7847834335427576e-16 ], [ -2.7847834335427576e-16, 4.54789648, 2.7847834335427576e-16 ], [ 0, 0, 10.9695242 ] ]
[ [ 2.27394824, 0, 8.246643892560824 ], [ -1.3923917167713788e-16, 2.27394824, 2.7228803074391763 ], [ -1.3923917167713788e-16, 2.27394824, 9.643361268240918 ], [ 2.27394824, 0, 4.022314018970603 ], [ 2.27394824, 0, 1.3261629317590822 ], [ -1.3923917167713788e-16, 2.27394824, 6.947210181029399 ], [ 0, 0, 5.4847621 ], [ 0, 0, 0 ], [ 2.27394824, 2.27394824, 5.4847621 ], [ 2.27394824, 2.27394824, 2.7847834335427576e-16 ] ]
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1
VASP
PBE
null
null
null
null
null
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null
null
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{"alex_mp_file_key": "2017", "alex_mp_id": "alex<agm003510657>", "alex_mp_split": "test", "chemical_system": "Ba-Cu-Ga", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001510661857349, "hhi_score": 2002.199184035069, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.8111457824707, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "12753935582890467234441357846655377946540482889570025632612096758794165296606191137895800710688485825832170324308236276888091131708090255205898328030547525", "id": "MD_1275393558289046723444135"}
MD_1275393558289046723444135
2025-07-10T12:21:13
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PO_2483417186281767192081289
null
null
null
[ "alex_mp_test_agm003510657" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10111752624795102986081353271691530214515510136376377146348157428125441422629273111605154030583897851151406173097786193802891702261897571597176851862580833
CO_1011175262479510298608135
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Au2CdRh
Au2CdRh
A2BC
[ 48, 45, 79, 79 ]
[ "Au", "Cd", "Rh" ]
[ 0.5, 0.25, 0.25 ]
3
4
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "68991", "alex_mp_id": "alex<agm003170330>", "alex_mp_split": "test", "chemical_system": "Au-Cd-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -2.3085870120624542e-05, "hhi_score": 2237.689368967668, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 132.62106323242188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "1898740162828802070090733637767237937941994934924965856154262983554936825051760438338656791252995471160451191234610778619346560756227079776284342887843146", "id": "MD_1898740162828802070090733"}
MD_1898740162828802070090733
2025-07-10T12:21:11
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PO_7425063735780526999352837
null
null
null
[ "alex_mp_test_agm003170330" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:06
10112877773288741121598679545273340436449970626244671531582079144421621405460365783524869822367407151895085648831213747603984923840959810397558925111679764
CO_1011287777328874112159867
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
DyLiPb2Pd4
DyLiPb2Pd4
A4B2CD
[ 3, 66, 46, 46, 46, 46, 82, 82 ]
[ "Dy", "Li", "Pb", "Pd" ]
[ 0.125, 0.125, 0.25, 0.5 ]
4
8
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "524523", "alex_mp_id": "alex<agm004805323>", "alex_mp_split": "test", "chemical_system": "Dy-Li-Pb-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0004447363282218, "hhi_score": 4640.083960611022, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 94.06646728515624, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5429533694368786911025026909892293201492721508888513028569098773597838639374152616330747956628372194185463255140658943850774641090638940218711044402455685", "id": "MD_5429533694368786911025026"}
MD_5429533694368786911025026
2025-07-10T12:21:09
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PO_3127922854195299142185631
null
null
null
[ "alex_mp_test_agm004805323" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
10127860155056621005751846616681859219648572966759375710876734515998397551881505189545340188841679716272395316495148465644707390926429642051763748803404575
CO_1012786015505662100575184
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Li2Rh4Zr4
LiRh2Zr2
A2B2C
[ 3, 3, 40, 40, 40, 40, 45, 45, 45, 45 ]
[ "Li", "Rh", "Zr" ]
[ 0.2, 0.4, 0.4 ]
3
10
[ [ 3.1983475, 0, 1.9584230142179697e-16 ], [ -4.689055150307177e-16, 7.6578082, 4.689055150307177e-16 ], [ 0, 0, 7.6578082 ] ]
[ [ 0, 0, 0 ], [ -2.3445275751535887e-16, 3.8289041, 3.8289041000000004 ], [ 1.5991737499999998, 5.034181541902072, 1.2052774419020724 ], [ 1.5991737499999996, 6.452530758097928, 5.034181541902073 ], [ 1.5991737499999998, 2.623626658097928, 6.452530758097928 ], [ 1.59917375, 1.205277441902072, 2.623626658097928 ], [ -4.0337490020060066e-16, 6.5876120442473045, 2.758707944247304 ], [ -2.9998337234547593e-16, 4.899100255752695, 6.5876120442473045 ], [ -6.553061483011708e-17, 1.070196155752696, 4.899100255752695 ], [ -1.689221426852418e-16, 2.7587079442473037, 1.0701961557526962 ] ]
[ true, true, true ]
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PBE
null
null
null
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{"alex_mp_file_key": "180413", "alex_mp_id": "alex<agm002991933>", "alex_mp_split": "test", "chemical_system": "Li-Rh-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001729015713049, "hhi_score": 5440.296052631578, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 127.96520233154295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "1888319548995519312266071010801694755540933688444060898116927711582736944926197818441685106716917577010442523494222373397547506191175636159684386691001884", "id": "MD_1888319548995519312266071"}
MD_1888319548995519312266071
2025-07-10T12:21:12
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PO_1367623293543487123561800
null
null
null
[ "alex_mp_test_agm002991933" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10135133309618026799390874785744325078113242743636733567217552228909415493405767355517608384786595147788577560435277796820708808205408431834188703655168916
CO_1013513330961802679939087
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
76
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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
Ce2Li2S8Tb2
CeLiS4Tb
A4BCD
[ 3, 3, 65, 65, 58, 58, 16, 16, 16, 16, 16, 16, 16, 16 ]
[ "Ce", "Li", "S", "Tb" ]
[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]
4
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PBE
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null
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MD_5653444185756378620164064
2025-07-10T12:21:11
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PO_3132316492369800203726259
null
null
null
[ "alex_mp_test_agm005063158" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10153166401140743457294060909141382819690246892070572824015684730739001417869380567492672979076521950390949922030640844820428768462305368320363254908706908
CO_1015316640114074345729406
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CdI3Ir2La6
CdI3Ir2La6
A6B3C2D
[ 57, 57, 57, 57, 57, 57, 48, 77, 77, 53, 53, 53 ]
[ "Cd", "I", "Ir", "La" ]
[ 0.08333333333333333, 0.25, 0.16666666666666666, 0.5 ]
4
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null
null
null
null
null
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null
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null
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{"alex_mp_file_key": "489054", "alex_mp_id": "alex<agm004635000>", "alex_mp_split": "test", "chemical_system": "Cd-I-Ir-La", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000161723225603, "hhi_score": 4708.118702630638, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.094942092895508, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9417742275753173723975607876219362793288496908758813520174242490482865179313675959677938904743703664659130996140002315409003876626727053150053495042095202", "id": "MD_9417742275753173723975607"}
MD_9417742275753173723975607
2025-07-10T12:21:11
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PO_9636033608415418210235411
null
null
null
[ "alex_mp_test_agm004635000" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:06
10153845004455717772561122105916033582735288658389386689726977054678538870819974358469903036323115680788093167871049174574685728387521378677352940131806384
CO_1015384500445571777256112
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ag2Ho2Pb2
AgHoPb
ABC
[ 67, 67, 47, 47, 82, 82 ]
[ "Ag", "Ho", "Pb" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
3
6
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{"alex_mp_file_key": "159493", "alex_mp_id": "mp-31449", "alex_mp_split": "test", "chemical_system": "Ag-Ho-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -1.6819978070732213e-05, "hhi_score": 2156.7972167914186, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.28163528442383, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3mc", "hash": "2180174186774343597969472388645995524175478176004057148988651124622905437645886918693192111196781463425634342540569887090030942654728836113592615492061824", "id": "MD_2180174186774343597969472"}
MD_2180174186774343597969472
2025-07-10T12:21:10
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PO_7468136689281603230331556
null
null
null
[ "alex_mp_test_mp-31449" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
1015781909831370488239342588027300482030102459148168763663051662282251528671719599544879224342169134963460571608326289862852320641609366319128883831221941
CO_1015781909831370488239342
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ga2K3Sb4
Ga2K3Sb4
A4B3C2
[ 19, 19, 19, 31, 31, 51, 51, 51, 51 ]
[ "Ga", "K", "Sb" ]
[ 0.2222222222222222, 0.3333333333333333, 0.4444444444444444 ]
3
9
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[ [ 2.3057923654899124, 1.38655649370185, 6.13407711777398 ], [ 0, 0, 0 ], [ 1.9513587386737126e-9, 5.522759175069983, 1.3512528668028643 ], [ 2.3057923891224834, 3.012930152280019, 2.5235187248415 ], [ -2.1681212259773556e-8, 3.896385516491815, 4.961811259735344 ], [ 2.3057923890758474, 2.8809410805005307, -0.33689487488353614 ], [ -2.1634576680136426e-8, 4.028374588271303, 7.8222248594603805 ], [ 2.3057923437981613, 5.253115599942084, 4.2479284727065005 ], [ 2.3643109463790766e-8, 1.6562000688297498, 3.237401511870345 ] ]
[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
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{"alex_mp_file_key": "341283", "alex_mp_id": "alex<agm003339505>", "alex_mp_split": "test", "chemical_system": "Ga-K-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 1.3148425070482829e-07, "hhi_score": 3718.039384985552, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.91413116455078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3935858304701538206118893602814403947795585314425434659393054141623975782142631394275802713366281214138543110841167073914660502271659062918116722883913302", "id": "MD_3935858304701538206118893"}
MD_3935858304701538206118893
2025-07-10T12:21:10
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PO_6013667066077258439540738
null
null
null
[ "alex_mp_test_agm003339505" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10162925725050624792412003545513276445399461850714931543551876431099444021584748222106047965448061944447159931972598873685096654028553183892837485957891280
CO_1016292572505062479241200
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ce3HoS8Tb3
Ce3HoS8Tb3
A8B3C3D
[ 65, 65, 65, 58, 58, 58, 67, 16, 16, 16, 16, 16, 16, 16, 16 ]
[ "Ce", "Ho", "S", "Tb" ]
[ 0.2, 0.06666666666666667, 0.5333333333333333, 0.2 ]
4
15
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1
VASP
PBE
null
null
null
null
null
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null
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null
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{"alex_mp_file_key": "278553", "alex_mp_id": "alex<agm004697320>", "alex_mp_split": "test", "chemical_system": "Ce-Ho-S-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0081822946982448, "hhi_score": 2691.458766182449, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.20172882080078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "990964898485752213229162887790876756925461361783112093653868111912205287727056218366987513206205039365864193980627437720529346850772825557027374865923487", "id": "MD_9909648984857522132291628"}
MD_9909648984857522132291628
2025-07-10T12:21:12
10233351847673712234922864052936155767457867019397752552087331496676674807010435399108993142740846664840849798988223245399182264653839118623429871037470210
PO_1023335184767371223492286
null
null
null
[ "alex_mp_test_agm004697320" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10164662763152229087112270085689208349782378861686651231339427728197914519283645560941162828080755622206935643823856450967802994681085309361919045638328072
CO_1016466276315222908711227
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
InLa2Tb
InLa2Tb
A2BC
[ 57, 57, 65, 49 ]
[ "In", "La", "Tb" ]
[ 0.25, 0.5, 0.25 ]
3
4
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "249187", "alex_mp_id": "alex<agm003625437>", "alex_mp_split": "test", "chemical_system": "In-La-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 5.233410597198247e-06, "hhi_score": 2871.0111184159223, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.17380142211914, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "4186449687963754372959499707783744652853272321579593788893545373273832773906360443944817146100411743933467271634211329914993911048833303691940770408448943", "id": "MD_4186449687963754372959499"}
MD_4186449687963754372959499
2025-07-10T12:21:11
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PO_6290894370962409833187028
null
null
null
[ "alex_mp_test_agm003625437" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10174721560501068883342467042787856867918480855919381826401294908993294233793317055608276831398202952969417997256293198323780948980079746547297929031362769
CO_1017472156050106888334246
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
H8BaCaCd2
BaCaCd2H8
A8B2CD
[ 56, 20, 48, 48, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "Ba", "Ca", "Cd", "H" ]
[ 0.08333333333333333, 0.08333333333333333, 0.16666666666666666, 0.6666666666666666 ]
4
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VASP
PBE
null
null
null
null
null
null
null
null
null
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{"alex_mp_file_key": "256096", "alex_mp_id": "alex<agm004882312>", "alex_mp_split": "test", "chemical_system": "Ba-Ca-Cd-H", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 1661.344713308654, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.18125343322754, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3", "hash": "8638200048190487182965598923068099864174311684068173472626201615573286963365815924906583483739036453756705628525970872709501659371514696039331781626356598", "id": "MD_8638200048190487182965598"}
MD_8638200048190487182965598
2025-07-10T12:21:11
4788145823389457194904024405832250439997921507397567806218764451583843317846936076352350541563589188558850671454477924684509810561433100959497655574564090
PO_4788145823389457194904024
null
null
null
[ "alex_mp_test_agm004882312" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10182724980067272530312884948269285177420696382462457966299729929565425744181695747619933375152459247948216233763030920516685005003152535115276837166922767
CO_1018272498006727253031288
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Mg2Nd2Ni4
MgNdNi2
A2BC
[ 60, 60, 12, 12, 28, 28, 28, 28 ]
[ "Mg", "Nd", "Ni" ]
[ 0.25, 0.25, 0.5 ]
3
8
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
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{"alex_mp_file_key": "51341", "alex_mp_id": "alex<agm002220840>", "alex_mp_split": "test", "chemical_system": "Mg-Nd-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": -1.4212692573984269e-05, "hhi_score": 2222.1328853042205, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.04484558105469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "12151868107621134336156130859343089651130852384695052108464181235617017653956162627730390227079385781557323099494836971026415411791198707491558001961085869", "id": "MD_1215186810762113433615613"}
MD_1215186810762113433615613
2025-07-10T12:21:11
8171734995110561293889871438267853378014227524582920287345610336262068534285916093373025722248994148785196862978254102685467526547424420578944070958956111
PO_8171734995110561293889871
null
null
null
[ "alex_mp_test_agm002220840" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10199345417117224076561639319195521947591466717665822669644595012348387831648929372641443528912633600863385472813071283057634190835776868090779626982917524
CO_1019934541711722407656163
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Ir2Sm2Y3
Ir2Sm2Y3
A3B2C2
[ 62, 62, 39, 39, 39, 77, 77 ]
[ "Ir", "Sm", "Y" ]
[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]
3
7
[ [ 3.730949865645365, 0, 0.852158401131103 ], [ 1.5169437756989115, 5.945203492049119, 1.9520305722045173 ], [ 0, 0, 8.59356712 ] ]
[ [ 1.3415162791816129, 2.7964630832615502, 2.720093484529261 ], [ 3.9063773621626634, 3.1487404087875683, 8.677662608806358 ], [ 1.8654749328226825, 0, 0.4260792005655515 ], [ 2.6477700260478905, 4.807272994636023, 5.594574454379023 ], [ 2.600123615296386, 1.1379304974130966, 5.803181638956596 ], [ 2.0025345107318504, 5.278885001091952, 8.419567353227883 ], [ 3.2453591306124263, 0.6663184909571669, 2.9781887401077367 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "190018", "alex_mp_id": "alex<agm003309925>", "alex_mp_split": "test", "chemical_system": "Ir-Sm-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0011711769563662, "hhi_score": 5383.128668989004, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 60.94184112548828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3141192579446826575126971883361391901869927511824452158026192083900717521131579517835773071840658089844628891591840972927781546781839411256686737883857539", "id": "MD_3141192579446826575126971"}
MD_3141192579446826575126971
2025-07-10T12:21:13
2393865866352075337068157863975131965848106330206192715626721053784471511317030435358952298976569399940392142452276889813809110485379593026284321297650400
PO_2393865866352075337068157
null
null
null
[ "alex_mp_test_agm003309925" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10202983636699494191417480376542146763348562119901423610061878115854168003193379430859130719106711539321646034611504071923354765231320794259522370325761269
CO_1020298363669949419141748
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
C2Br3Ho6S
Br3C2Ho6S
A6B3C2D
[ 67, 67, 67, 67, 67, 67, 6, 6, 16, 35, 35, 35 ]
[ "Br", "C", "Ho", "S" ]
[ 0.25, 0.16666666666666666, 0.5, 0.08333333333333333 ]
4
12
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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": "550753", "alex_mp_id": "alex<agm004626977>", "alex_mp_split": "test", "chemical_system": "Br-C-Ho-S", "dft_bulk_modulus": NaN, "dft_mag_density": -7.514483120976295e-05, "hhi_score": 3707.690539403933, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 58.69096374511719, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4104654754342710031838506373155340106099853662880766191416535175847038592755679204137990534567507711993520263197437953963820321139704447611590650180418771", "id": "MD_4104654754342710031838506"}
MD_4104654754342710031838506
2025-07-10T12:21:11
10964043585288245167493052248680973214296342825942160245951126402537639536339480650540770397766419497330109882479477682129726342219868913375642670722207719
PO_1096404358528824516749305
null
null
null
[ "alex_mp_test_agm004626977" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10216722114194375513339160609296544038853999933822359910591275745250485304928913799016988103046915273884710774842706054605972304248518704822982379030285064
CO_1021672211419437551333916
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
AlHoLaMg
AlHoLaMg
ABCD
[ 57, 67, 12, 13 ]
[ "Al", "Ho", "La", "Mg" ]
[ 0.25, 0.25, 0.25, 0.25 ]
4
4
[ [ 1.5366796622645595, 4.3463864387948945, 2.6616072500000003 ], [ 1.5366796622645595, 4.3463864387948945, -2.6616072499999994 ], [ -3.0733593245291186, 4.3463864387948945, 0 ] ]
[ [ 3.3306690738754696e-16, 3.2597898290961713, -7.345316022089315e-17 ], [ 5.551115123125783e-16, 9.779369487288513, 6.661338147750939e-16 ], [ 0, 0, 0 ], [ 5.632560334288959e-16, 6.519579658192341, 4.440892098500626e-16 ] ]
[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "395382", "alex_mp_id": "alex<agm001400794>", "alex_mp_split": "test", "chemical_system": "Al-Ho-La-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 6.456886925216653e-06, "hhi_score": 2762.498746467163, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.85540771484375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "3309029218656211199493364963154087197021648414367221134364952216284254241714241771905969216469973784223981764772937411996400089965372710787629670005529685", "id": "MD_3309029218656211199493364"}
MD_3309029218656211199493364
2025-07-10T12:21:13
4768142300730702014748382377103241828152551626029561454214115250654576831206182095981461921433431784551959635024235332629123806414926500178730210554941414
PO_4768142300730702014748382
null
null
null
[ "alex_mp_test_agm001400794" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10221022012805187215703286319554563369008367466896772852093082308159260390359738840380474363467367530164004239504813624090948928255910380132109790139059702
CO_1022102201280518721570328
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
[ [ 1, 1, 1 ] ]
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2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Bi6Hf9
Bi2Hf3
A3B2
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 83, 83, 83, 83, 83, 83 ]
[ "Bi", "Hf" ]
[ 0.4, 0.6 ]
2
15
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1
VASP
PBE
null
null
null
null
null
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null
null
{"alex_mp_file_key": "19388", "alex_mp_id": "alex<agm003287210>", "alex_mp_split": "test", "chemical_system": "Bi-Hf", "dft_bulk_modulus": NaN, "dft_mag_density": 3.0414942389207684e-07, "hhi_score": 4090.477043535828, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 90.71373748779295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "112643774966358527973012042720741377185550657888401399517698879772173725906825100923333640844730838657138822086472929429121838012127436937824364082390310", "id": "MD_1126437749663585279730120"}
MD_1126437749663585279730120
2025-07-10T12:21:12
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PO_1303644342888439261927466
null
null
null
[ "alex_mp_test_agm003287210" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
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CO_1022417601799170250462230
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
BaIrSr2
BaIrSr2
A2BC
[ 56, 38, 38, 77 ]
[ "Ba", "Ir", "Sr" ]
[ 0.25, 0.25, 0.5 ]
3
4
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
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null
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MD_1703231988598775021115135
2025-07-10T12:21:13
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PO_6520179834738458685758174
null
null
null
[ "alex_mp_test_agm003172117" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
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CO_1022522977331039991470226
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Ce4Cr2Si4
Ce2CrSi2
A2B2C
[ 58, 58, 58, 58, 24, 24, 14, 14, 14, 14 ]
[ "Ce", "Cr", "Si" ]
[ 0.4, 0.2, 0.4 ]
3
10
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
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{"alex_mp_file_key": "424927", "alex_mp_id": "alex<agm002319277>", "alex_mp_split": "test", "chemical_system": "Ce-Cr-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0068637791458207, "hhi_score": 2930.166959707168, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 91.12889862060548, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4385553025529938099007618018387117030511250106214291452432277556604244445308185213149982626523637800134657727732255511191589507850567067552114502638289504", "id": "MD_4385553025529938099007618"}
MD_4385553025529938099007618
2025-07-10T12:21:10
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PO_5326180948761060287658249
null
null
null
[ "alex_mp_test_agm002319277" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
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CO_1022768481298595932125872
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
End of preview. Expand in Data Studio

Cite this dataset

Zeni, C., Pinsler, R., Zügner, D., Fowler, A., Horton, M., Fu, X., Wang, Z., Shysheya, A., Crabbé, J., Ueda, S., Sordillo, R., Sun, L., Smith, J., Nguyen, B., Schulz, H., Lewis, S., Huang, C., Lu, Z., Zhou, Y., Yang, H., Hao, H., Li, J., Yang, C., Li, W., Tomioka, R., and Xie, T. Alex MP-20 test. ColabFit, 2025. https://doi.org/None

View on the ColabFit Exchange

https://materials.colabfit.org/id/DS_5rjlk0wubpsf_0

Dataset Name

Alex MP-20 test

Description

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.

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

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

Publication

https://doi.org/10.1038/s41586-025-08628-5

Original data link

https://github.com/microsoft/mattergen

License

CC-BY-4.0

Number of unique molecular configurations

67521

Number of atoms

647769

Elements included

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

Properties included

energy above hull, electronic band gap

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