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
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string
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string
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list
dataset_description
string
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list
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int32
dataset_nproperty_objects
int64
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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
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string
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string
dataset_doi
string
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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
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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" ]
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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
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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CC-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
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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
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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
10224176017991702504622306457287475713292674018312660949127178982111408271429475083581758127215275440924307948790502199495583173705114091345618192936995732
CO_1022417601799170250462230
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
BaIrSr2
BaIrSr2
A2BC
[ 56, 38, 38, 77 ]
[ "Ba", "Ir", "Sr" ]
[ 0.25, 0.25, 0.5 ]
3
4
[ [ 4.42469291, 0, 2.709343004720744e-16 ], [ -3.4007237264405703e-16, 5.553803315059144, -2.406878046395153 ], [ 0, 0, 7.6110614 ] ]
[ [ -2.0525402682146743e-16, 3.3520526402285666, 0.12370574915719493 ], [ -3.0271948977468423e-16, 4.943784444387545, 3.796581987748607 ], [ 2.212346455, 1.4233791976554915, 3.284407339918047 ], [ 2.2123464549999996, 4.165450399846803, 2.0005981740792556 ] ]
[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "223649", "alex_mp_id": "alex<agm003172117>", "alex_mp_split": "test", "chemical_system": "Ba-Ir-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 1.9861172818883663e-05, "hhi_score": 5132.386921930965, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.54474639892578, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "1703231988598775021115135268159226106699292427643070476587231870071957660699963960234477176090865678679955469158764114638336181012592043350820749798406063", "id": "MD_1703231988598775021115135"}
MD_1703231988598775021115135
2025-07-10T12:21:13
6520179834738458685758174538976598964571233720212423970183192051889229064100239529166185975846568571690429151802625538171342725158311904044031721817386945
PO_6520179834738458685758174
null
null
null
[ "alex_mp_test_agm003172117" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10225229773310399914702260134986780050358119984639936892522313587949324234617669188784352990402079642677115697032748279590901338017668263135938115169456290
CO_1022522977331039991470226
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ce4Cr2Si4
Ce2CrSi2
A2B2C
[ 58, 58, 58, 58, 24, 24, 14, 14, 14, 14 ]
[ "Ce", "Cr", "Si" ]
[ 0.4, 0.2, 0.4 ]
3
10
[ [ 4.1117902192142335, 0, 0.973348997981584 ], [ 2.0164907278268753, 5.32418708094097, 0.6531333506645022 ], [ 0, 0, 9.17154439 ] ]
[ [ 3.4573983787127425, 1.80743921740221, 3.737744981978497 ], [ 4.331758914411023, 1.538053506584543, 9.215663347984618 ], [ 2.6708825683283663, 3.51674786353876, 7.060281756667589 ], [ 1.7965220326300853, 3.786133574356427, 1.5823633906614676 ], [ 2.842285355804917, 0.3593816696098409, 6.336212362888107 ], [ 3.2859955912361922, 4.964805411331129, 4.461814375757979 ], [ 0.8984343509049255, 1.484321650838074, 5.376221751526476 ], [ 4.319294295010941, 4.690136083738078, 9.268318657016005 ], [ 5.229846596136183, 3.8398654301028956, 5.42180498711961 ], [ 1.8089866520301678, 0.6340509972028922, 1.52970808163008 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "424927", "alex_mp_id": "alex<agm002319277>", "alex_mp_split": "test", "chemical_system": "Ce-Cr-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0068637791458207, "hhi_score": 2930.166959707168, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 91.12889862060548, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4385553025529938099007618018387117030511250106214291452432277556604244445308185213149982626523637800134657727732255511191589507850567067552114502638289504", "id": "MD_4385553025529938099007618"}
MD_4385553025529938099007618
2025-07-10T12:21:10
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PO_5326180948761060287658249
null
null
null
[ "alex_mp_test_agm002319277" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10227684812985959321258726022001169047051717746480020098467183965227355646239223754785419677769579449865219146093307624317913783380756850046237628370217841
CO_1022768481298595932125872
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CuSi2YZn
CuSi2YZn
A2BCD
[ 39, 30, 29, 14, 14 ]
[ "Cu", "Si", "Y", "Zn" ]
[ 0.2, 0.4, 0.2, 0.2 ]
4
5
[ [ 0.4952977885945074, -3.734551776749749, 1.365983964826594 ], [ 3.7672532265048653, 0, -1.365983964826594 ], [ -0.4952977885945074, 3.734551776749749, 4.511870195173406 ] ]
[ [ 0, 0, 0 ], [ 1.0656377537748432, -0.933637944187437, 2.93892708 ], [ 2.7016154727300217, 0.9336379441874374, 1.5729431151734061 ], [ 2.5021204092623934, -1.4440001094497585, 1.0227547965250832 ], [ 1.265132817242472, 1.4440001094497585, 3.489115398648323 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "494548", "alex_mp_id": "alex<agm005018419>", "alex_mp_split": "test", "chemical_system": "Cu-Si-Y-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 2.152473919197131e-07, "hhi_score": 1849.8663932677896, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 98.9449691772461, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "13180188338444832920404923616090346765755612758546186410397952860606867884306652090725001703267959085771368294517153125012472304307669376476167456876340949", "id": "MD_1318018833844483292040492"}
MD_1318018833844483292040492
2025-07-10T12:21:10
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PO_4688280752630825870847597
null
null
null
[ "alex_mp_test_agm005018419" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10250657008850464433728792877282739318871678724107821432620516816957132140074488834110628104764107167016933962390133826574140270024244017386552180738848190
CO_1025065700885046443372879
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Li3S6Sc2Sm
Li3S6Sc2Sm
A6B3C2D
[ 3, 3, 3, 62, 21, 21, 16, 16, 16, 16, 16, 16 ]
[ "Li", "S", "Sc", "Sm" ]
[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]
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1
VASP
PBE
null
null
null
null
null
null
null
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{"alex_mp_file_key": "318264", "alex_mp_id": "alex<agm004641027>", "alex_mp_split": "test", "chemical_system": "Li-S-Sc-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2537.164965855616, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.49754333496094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "6533528121328187040802473770998918653671855496116527356056256930637865223687794498773899166017857887409592264589234546869228406344790602271253540997726342", "id": "MD_6533528121328187040802473"}
MD_6533528121328187040802473
2025-07-10T12:21:12
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PO_5848170758979594560738551
null
null
null
[ "alex_mp_test_agm004641027" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10291953369856002854981154916802161918595224244681057814639512990648075117609747894029781326298307722410944404522997955812690205473292974751172573715055583
CO_1029195336985600285498115
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
HoNaO6Se2
HoNaO6Se2
A6B2CD
[ 11, 67, 34, 34, 8, 8, 8, 8, 8, 8 ]
[ "Ho", "Na", "O", "Se" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
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1
VASP
PBE
null
null
null
null
null
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null
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{"alex_mp_file_key": "476801", "alex_mp_id": "alex<agm004973094>", "alex_mp_split": "test", "chemical_system": "Ho-Na-O-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 1970.9215915124248, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.32829284667969, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "911336673858368846014939730934317208517332442678454126597631621760802747062671470303064390696579818797298368512505321693879469331986138461314615684811819", "id": "MD_9113366738583688460149397"}
MD_9113366738583688460149397
2025-07-10T12:21:09
8037749879504095976787217437612905800865401658069721211150555370451456400049772600189380319938449998741822710611115779888553501010935062208452083029912609
PO_8037749879504095976787217
null
null
null
[ "alex_mp_test_agm004973094" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
10296907053633202208163693275370924517529474709520383277753043937406102590583991521305989710237529515434899400779631411386844868475424757914448078030570861
CO_1029690705363320220816369
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ga2Ni5Y
Ga2Ni5Y
A5B2C
[ 39, 31, 31, 28, 28, 28, 28, 28 ]
[ "Ga", "Ni", "Y" ]
[ 0.25, 0.625, 0.125 ]
3
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PBE
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{"alex_mp_file_key": "22855", "alex_mp_id": "alex<agm003475463>", "alex_mp_split": "test", "chemical_system": "Ga-Ni-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 2.0857847268710588e-05, "hhi_score": 1794.306798230842, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 117.67757415771484, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "7952176391253434787861897039131511578325131409479383735169832851302213198824933512043521159528861880095923443056694810426088653987047545610291083282644767", "id": "MD_7952176391253434787861897"}
MD_7952176391253434787861897
2025-07-10T12:21:11
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PO_1605774614205961153412733
null
null
null
[ "alex_mp_test_agm003475463" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10309859542240618374304530114402996341389242081471371906892088196334348773980142020282081757563731051177543946212624311803767436033799558213595906968235128
CO_1030985954224061837430453
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
NaSm2Tl3
NaSm2Tl3
A3B2C
[ 11, 62, 62, 81, 81, 81 ]
[ "Na", "Sm", "Tl" ]
[ 0.16666666666666666, 0.3333333333333333, 0.5 ]
3
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{"alex_mp_file_key": "176474", "alex_mp_id": "alex<agm003438791>", "alex_mp_split": "test", "chemical_system": "Na-Sm-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -4.4527130636760265e-06, "hhi_score": 5261.40829440146, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.16409683227539, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "9217959294122067427962221558588233264835971567729889939278293441784442773713393343592381507206176546891369076130496693695144960126438377663225773821913171", "id": "MD_9217959294122067427962221"}
MD_9217959294122067427962221
2025-07-10T12:21:12
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PO_1169095344478792801206179
null
null
null
[ "alex_mp_test_agm003438791" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10312139296476345661158328549255926679933858280887346821069965232360582322440868601159513459020554681841872368205341309392332385480418433579361245815752574
CO_1031213929647634566115832
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Ba2Ce2O12Sr2Tb2
BaCeO6SrTb
A6BCDE
[ 56, 56, 38, 38, 65, 65, 58, 58, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Ba", "Ce", "O", "Sr", "Tb" ]
[ 0.1, 0.1, 0.6, 0.1, 0.1 ]
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{"alex_mp_file_key": "142028", "alex_mp_id": "mp-1520565", "alex_mp_split": "test", "chemical_system": "Ba-Ce-O-Sr-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": NaN, "hhi_score": 2506.091456281788, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 104.6340103149414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "7286810952365041977868985941981591323500233097366055191151373390738181246958937685578463464585449671464530920909247653310794133628095875916132119351008876", "id": "MD_7286810952365041977868985"}
MD_7286810952365041977868985
2025-07-10T12:21:11
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PO_3681906390236295596818377
null
null
null
[ "alex_mp_test_mp-1520565" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:06
1032359252117175569055766357453945356198055648778102801238769447978803736995294421389812473509210099342315009558826228486828519251735310363017202678044815
CO_1032359252117175569055766
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
La3ScSe8Tl4
La3ScSe8Tl4
A8B4C3D
[ 57, 57, 57, 21, 81, 81, 81, 81, 34, 34, 34, 34, 34, 34, 34, 34 ]
[ "La", "Sc", "Se", "Tl" ]
[ 0.1875, 0.0625, 0.5, 0.25 ]
4
16
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "479614", "alex_mp_id": "alex<agm004722894>", "alex_mp_split": "test", "chemical_system": "La-Sc-Se-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4190.873907830047, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 39.62126159667969, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "3968823490860579185944500989942437653322294704027595042755950197522382686597964016073555261802414501282475927548880778387182168165258041885244639129123884", "id": "MD_3968823490860579185944500"}
MD_3968823490860579185944500
2025-07-10T12:21:13
12525163247723113667950457198629224179267655737895138580878434695713892957458296478012292747576943120214708666625316498368972804426276449847569599323732728
PO_1252516324772311366795045
null
null
null
[ "alex_mp_test_agm004722894" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10325485562593221956842468839878913015396739266982523367480452790291234990888380539119228661207316238428239999380206855009395405693482363461660255899452620
CO_1032548556259322195684246
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CeHoS4Tl2
CeHoS4Tl2
A4B2CD
[ 58, 67, 81, 81, 16, 16, 16, 16 ]
[ "Ce", "Ho", "S", "Tl" ]
[ 0.125, 0.125, 0.5, 0.25 ]
4
8
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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": "444818", "alex_mp_id": "alex<agm004829346>", "alex_mp_split": "test", "chemical_system": "Ce-Ho-S-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0044686148221384, "hhi_score": 4430.597877437978, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.527000427246094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "6236807568189123955736188147247201461686567799317817622346046260808541181902918607183240114108287152947561771803224706770920734232621296327548801804969246", "id": "MD_6236807568189123955736188"}
MD_6236807568189123955736188
2025-07-10T12:21:12
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PO_1132670050774533934152194
null
null
null
[ "alex_mp_test_agm004829346" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10331062141649270984901776310033217159867538471402546225819241246654984750967159673566167240169525981494528555900379468355327232168330236266340765032865470
CO_1033106214164927098490177
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ba2HgLi
Ba2HgLi
A2BC
[ 56, 56, 3, 80 ]
[ "Ba", "Hg", "Li" ]
[ 0.5, 0.25, 0.25 ]
3
4
[ [ 4.29817798, 0, 2.6318749526863184e-16 ], [ -3.67034375675058e-16, 5.99412624, 3.67034375675058e-16 ], [ 0, 0, 5.99412624 ] ]
[ [ -1.83517187837529e-16, 2.99706312, 1.83517187837529e-16 ], [ 0, 0, 2.99706312 ], [ 2.14908899, 0, 1.3159374763431592e-16 ], [ 2.14908899, 2.99706312, 2.9970631200000004 ] ]
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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": "204748", "alex_mp_id": "alex<agm003171988>", "alex_mp_split": "test", "chemical_system": "Ba-Hg-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0010319215885635, "hhi_score": 2660.152016342276, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.829757690429688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "4119442984255761242252112850932711224270679234474668918475802158573587293532734468282387873977661344165960089571471560638008977441922810079798794300700231", "id": "MD_4119442984255761242252112"}
MD_4119442984255761242252112
2025-07-10T12:21:13
5787909052872823083433740896154077345411788601748120761266864028365324966095525665312315754340199615577917518403806578310179541249313456865318173398556035
PO_5787909052872823083433740
null
null
null
[ "alex_mp_test_agm003171988" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10331792047503237564025394796797728501397524258839771267229982713434433096277173560630622606173613681126321695936301391620840974188240448877514143306267309
CO_1033179204750323756402539
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CaCe2Ir9
CaCe2Ir9
A9B2C
[ 20, 58, 58, 77, 77, 77, 77, 77, 77, 77, 77, 77 ]
[ "Ca", "Ce", "Ir" ]
[ 0.08333333333333333, 0.16666666666666666, 0.75 ]
3
12
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1
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PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "337486", "alex_mp_id": "alex<agm003539670>", "alex_mp_split": "test", "chemical_system": "Ca-Ce-Ir", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004509215344593, "hhi_score": 8131.35119738297, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 201.5184783935547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "4625140940634633865186265016865432478575034076993082595930935610039563664762778403802905269788079887722708930958704755651717699107675322727085350291182185", "id": "MD_4625140940634633865186265"}
MD_4625140940634633865186265
2025-07-10T12:21:13
9806931175244324136956766253374523730432527038601775183814831611887165360150759378489811054754910148532594203118022712156787565274125645471505226601459197
PO_9806931175244324136956766
null
null
null
[ "alex_mp_test_agm003539670" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10347682171177596106647416473138047596248893708552054253586896123507251988091788672915838209343087127200074898959587709035660537896839742004162083094010787
CO_1034768217117759610664741
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CdLiZn2
CdLiZn2
A2BC
[ 3, 30, 30, 48 ]
[ "Cd", "Li", "Zn" ]
[ 0.25, 0.25, 0.5 ]
3
4
[ [ 3.10301626, 0, 1.9000494652555954e-16 ], [ -2.1436686122140623e-16, 3.50087652, 2.1436686122140623e-16 ], [ 0, 0, 6.19650619 ] ]
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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": "76806", "alex_mp_id": "alex<agm003174989>", "alex_mp_split": "test", "chemical_system": "Cd-Li-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001868694831675, "hhi_score": 1694.210736699045, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.51665115356445, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmm2", "hash": "12874298156787755995795133881602925660375527167972976171145957361459381425104846750161252371917515853587183809944617904275606309940017661735698501307813391", "id": "MD_1287429815678775599579513"}
MD_1287429815678775599579513
2025-07-10T12:21:11
7223254747411547297295091330798666405278259464529625640387138572820156153646309028252049396986206807010903857286802051974741811284750017136637260026676265
PO_7223254747411547297295091
null
null
null
[ "alex_mp_test_agm003174989" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:06
10348482700810408581659218526422124328446293449077355850373448371625972068907078215610182388330950290275521417838244288470588553174813909137144992266701527
CO_1034848270081040858165921
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Cr2Er4N10V2
CrEr2N5V
A5B2CD
[ 68, 68, 68, 68, 23, 23, 24, 24, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
[ "Cr", "Er", "N", "V" ]
[ 0.1111111111111111, 0.2222222222222222, 0.5555555555555556, 0.1111111111111111 ]
4
18
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[ [ 1.6035608942635267, 4.796942678901578, 8.0128171449242 ], [ -2.2661142341860088e-10, 1.4760097967663088, 6.582796591163538 ], [ -2.797703095100399e-10, 1.8222547171983805, 3.1097065199242 ], [ 1.6035608942103676, 5.14318759933365, 1.679685966163538 ], [ 1.6035608948823648, 0.766206386041082, 9.225039759602538 ], [ -8.986083222292911e-10, 5.852991010058877, 4.321929134602538 ], [ 1.6035608944176092, 3.7933430145357043, 5.261003476912838 ], [ -4.338526867551854e-10, 2.825854381564254, 0.35789285191283776 ], [ 1.5318239549946953e-8, 4.672511498075071, 0.060417305867800364 ], [ 1.6035608946201747, 2.4739549455645897, 8.645527386124037 ], [ -1.704201206410242e-8, 6.5551021852981215, 7.666218608336051 ], [ -5.887952500593893e-10, 3.8350562698382906, 6.418557682931188 ], [ 1.6035608940770663, 6.011432752370102, 5.2387602213758875 ], [ 1.603560878665517, 1.9466858980248878, 4.963527930867801 ], [ -6.364179634461568e-10, 4.145242450535369, 3.742416761124038 ], [ 1.6035609110257683, 0.064095210801837, 2.76310798333605 ], [ 1.6035608945725515, 2.7841411262616678, 1.5154470579311878 ], [ -9.330994634822176e-11, 0.6077646437298561, 0.33564959637588754 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
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{"alex_mp_file_key": "592946", "alex_mp_id": "alex<agm005164114>", "alex_mp_split": "test", "chemical_system": "Cr-Er-N-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0190597738911046, "hhi_score": 2873.771397257596, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 169.52574157714844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "11384605034915826268656330967385233422171470941306689985065233733386598563263210164996718857719772758736601392053311470405886228809130916476980630068632777", "id": "MD_1138460503491582626865633"}
MD_1138460503491582626865633
2025-07-10T12:21:13
9621935479837386540386869764829436445989300008597458924536175813078117428969317864063878050855530389322296528775963864350383396342646873342940534081535110
PO_9621935479837386540386869
null
null
null
[ "alex_mp_test_agm005164114" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10349179429153792787213665993704080509833619343225486005625606683851333704436398393486462093256583139443294596473920813606782900391935141150231125957358233
CO_1034917942915379278721366
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CeLa2Nd3P6
CeLa2Nd3P6
A6B3C2D
[ 57, 57, 58, 60, 60, 60, 15, 15, 15, 15, 15, 15 ]
[ "Ce", "La", "Nd", "P" ]
[ 0.08333333333333333, 0.16666666666666666, 0.25, 0.5 ]
4
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "371381", "alex_mp_id": "alex<agm004621013>", "alex_mp_split": "test", "chemical_system": "Ce-La-Nd-P", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006644488055247, "hhi_score": 3458.597928979745, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 80.40149688720703, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10473504421106210007447313701711466539414644971108178742126142659099203030944220554746464825659092309335029105422687747207384872250084436752058932711422000", "id": "MD_1047350442110621000744731"}
MD_1047350442110621000744731
2025-07-10T12:21:12
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PO_1013775607251381016655919
null
null
null
[ "alex_mp_test_agm004621013" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10376233647328237433663710934086720536626636978972150959319793564259419676214632331716703239732342371492651147011124408264876962253246112080825298644787507
CO_1037623364732823743366371
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Al3Ge2La3Pt
Al3Ge2La3Pt
A3B3C2D
[ 57, 57, 57, 13, 13, 13, 32, 32, 78 ]
[ "Al", "Ge", "La", "Pt" ]
[ 0.3333333333333333, 0.2222222222222222, 0.3333333333333333, 0.1111111111111111 ]
4
9
[ [ 4.39677854, 0, 2.692250382785386e-16 ], [ -3.8914109045549026e-16, 6.3551562903920615, 3.6691511950000013 ], [ 3.8914109045549026e-16, -6.3551562903920615, 3.6691511949999986 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "468059", "alex_mp_id": "alex<agm002195771>", "alex_mp_split": "test", "chemical_system": "Al-Ge-La-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001710561812635, "hhi_score": 4085.8706857009465, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 67.79127502441406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "7449893622190039539833499786097770446477877746181997260572878873881670095771053721116876094772866550827256271535778323973427881053986395705215253180220817", "id": "MD_7449893622190039539833499"}
MD_7449893622190039539833499
2025-07-10T12:21:12
11889458657043425635979422999396210707295370702875752321693726772059378026749997228848198071338070682640116256052053520219399547756248670883301987585313222
PO_1188945865704342563597942
null
null
null
[ "alex_mp_test_agm002195771" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10381501237991840183067616269956355300535712256910893700495302560625569770281673295038762516741688530194500243848565503592355483357719098426744459482230417
CO_1038150123799184018306761
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ge2Nd2Rh2
GeNdRh
ABC
[ 60, 60, 32, 32, 45, 45 ]
[ "Ge", "Nd", "Rh" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
3
6
[ [ -2.1852197150000006, -3.7849115720811826, -5.352244658816883e-16 ], [ -2.1852197149999997, 3.7849115720811826, 2.6761223294084414e-16 ], [ 0, 0, -7.66755181 ] ]
[ [ 0, 0, 0 ], [ 0, 0, -3.833775905 ], [ -2.185219715, -1.2616371906937278, -1.9168879525000002 ], [ -2.185219715, 1.2616371906937278, -5.7506638575 ], [ -2.185219715, 1.2616371906937278, -1.9168879525 ], [ -2.185219715, -1.2616371906937278, -5.7506638575 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "31968", "alex_mp_id": "alex<agm002339073>", "alex_mp_split": "test", "chemical_system": "Ge-Nd-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -7.182585664927221e-07, "hhi_score": 4404.206543407731, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 120.93292236328124, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "9292657813355817603619660023051275263181845828005590662670126967059767513495692470161165023463281155424868418099777124861900799174057216717121201188476832", "id": "MD_9292657813355817603619660"}
MD_9292657813355817603619660
2025-07-10T12:21:09
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PO_5245625191137418199072785
null
null
null
[ "alex_mp_test_agm002339073" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
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CO_1038311023552898745222966
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
K3O6Rb2Ru
K3O6Rb2Ru
A6B3C2D
[ 19, 19, 19, 37, 37, 44, 8, 8, 8, 8, 8, 8 ]
[ "K", "O", "Rb", "Ru" ]
[ 0.25, 0.5, 0.16666666666666666, 0.08333333333333333 ]
4
12
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "209624", "alex_mp_id": "alex<agm004623777>", "alex_mp_split": "test", "chemical_system": "K-O-Rb-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0044875014564079, "hhi_score": 5618.612193896149, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.6019172668457, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4763398493424873361243354635607105663230391508637875927324055207024674839645351691717044619966496375026262885669281295925216026360344446169197855769534298", "id": "MD_4763398493424873361243354"}
MD_4763398493424873361243354
2025-07-10T12:21:09
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PO_1069054448387243763152614
null
null
null
[ "alex_mp_test_agm004623777" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
10383834498886778996718400479132857974094739356596636728689526313405728486903670032967488475086307823170441805190842728126669378677108959705780335444519705
CO_1038383449888677899671840
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ce4Ge4Os4
CeGeOs
ABC
[ 58, 58, 58, 58, 32, 32, 32, 32, 76, 76, 76, 76 ]
[ "Ce", "Ge", "Os" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
3
12
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "251338", "alex_mp_id": "alex<agm002152451>", "alex_mp_split": "test", "chemical_system": "Ce-Ge-Os", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0006061251745236, "hhi_score": 5716.001548440889, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 125.8241729736328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "2124421040467398233986165013510588633971856621974939546737174396094450098843481237111028249905387802954724733756630906552145403390496458901137967915648213", "id": "MD_2124421040467398233986165"}
MD_2124421040467398233986165
2025-07-10T12:21:10
8467580086819326696487535511765740124500371908742085239260863061332451652466625753965575348494767118942961897871340729296458741634630830810432710101358545
PO_8467580086819326696487535
null
null
null
[ "alex_mp_test_agm002152451" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
10398371015718444126762857828837482403611676660187491729619710644828716296550251247770451545882819874235156435956950751492187348865112811555403091884568800
CO_1039837101571844412676285
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
NbSe4Ti
NbSe4Ti
A4BC
[ 22, 41, 34, 34, 34, 34 ]
[ "Nb", "Se", "Ti" ]
[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]
3
6
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1
VASP
PBE
null
null
null
null
null
null
null
null
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null
{"alex_mp_file_key": "4131", "alex_mp_id": "alex<agm002191425>", "alex_mp_split": "test", "chemical_system": "Nb-Se-Ti", "dft_bulk_modulus": NaN, "dft_mag_density": 1.0470079355327263e-06, "hhi_score": 3272.482606620069, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 21.59650039672852, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "4823657778960983309886832375744778648037600766017331866150244639265817671187036634439163655583392856381875834459250666376379350506881612528910651029247693", "id": "MD_4823657778960983309886832"}
MD_4823657778960983309886832
2025-07-10T12:21:13
5262712152713917085319533173857436318747943016425221369252999758608130119325653328231252905409219059635760858963533310885279788963499869372459165550963030
PO_5262712152713917085319533
null
null
null
[ "alex_mp_test_agm002191425" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10410883677588982437800683232942574913801933124028380898355799275815717221652020219537485820331612644391231231281975405352637949013759354234085038359248447
CO_1041088367758898243780068
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
[ [ 1, 1, 1 ] ]
[ 3 ]
2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Ge4Mg4Pt4
GeMgPt
ABC
[ 12, 12, 12, 12, 32, 32, 32, 32, 78, 78, 78, 78 ]
[ "Ge", "Mg", "Pt" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
3
12
[ [ 4.04054228, 0, 2.4741185850107743e-16 ], [ -4.030784992880541e-16, 6.58277145, 4.030784992880541e-16 ], [ 0, 0, 7.95570259 ] ]
[ [ 3.0304067100000003, 3.477427221787326, 1.3547543180838484 ], [ 1.0101355699999996, 6.396729953212675, 5.332605613083848 ], [ 3.0304067100000003, 0.186041496787326, 2.623096976916152 ], [ 1.0101355699999999, 3.1053442282126738, 6.6009482719161525 ], [ 1.0101355699999999, 2.203297445572857, 3.4943223874808864 ], [ 1.0101355699999996, 5.494683170572857, 0.48352890751911387 ], [ 3.03040671, 4.379474004427143, 4.461380202519114 ], [ 3.0304067100000003, 1.0880882794271431, 7.472173682480887 ], [ 1.0101355699999999, 4.737748384158844, 2.914373705966061 ], [ 1.01013557, 1.4463626591588445, 1.0634775890339392 ], [ 3.03040671, 5.1364087908411555, 6.892225000966061 ], [ 3.0304067100000003, 1.8450230658411555, 5.041328884033939 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "371413", "alex_mp_id": "alex<agm002286951>", "alex_mp_split": "test", "chemical_system": "Ge-Mg-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -2.863819569207105e-07, "hhi_score": 6593.29347427824, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 106.61930084228516, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "6626767553399226565903246787922006706590837466412563835222010382319524554651660277550115939638952035064947019050860312459890166945777301343637933567411899", "id": "MD_6626767553399226565903246"}
MD_6626767553399226565903246
2025-07-10T12:21:12
5462447953623315783098621119789789196698785973345054791038365035398375360708187264791263224512363086162419370352957797984881622655382520766099343450856663
PO_5462447953623315783098621
null
null
null
[ "alex_mp_test_agm002286951" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10437706852124844204315527887936115838021642652687362867887532976821243841830024930504956625798536222792505697103081777063027954220970944440037646738088623
CO_1043770685212484420431552
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CoHf2
CoHf2
A2B
[ 72, 72, 27 ]
[ "Co", "Hf" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
3
[ [ 0.25937451545559154, -3.042813244387225, 0.8899945753217737 ], [ 3.053847995478186, 0, -0.8899945753217737 ], [ -0.25937451545559154, 3.042813244387225, 4.794353514678226 ] ]
[ [ 2.077594102295786, -1.0630117971403976, 1.4445229316495407 ], [ 0.9762538931824005, 1.063011797140398, 3.3498305830286856 ], [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "18372", "alex_mp_id": "alex<agm002144434>", "alex_mp_split": "test", "chemical_system": "Co-Hf", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0007593154077732, "hhi_score": 2614.1695901232465, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 145.8607635498047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "2597043908516830406255976550928395704593711324395802466494010557099378503087085240353670111021959786182836841026759437585030005350938235194330472765127566", "id": "MD_2597043908516830406255976"}
MD_2597043908516830406255976
2025-07-10T12:21:12
2745544770440390002668772455704143651113354097466470672458507281099912416729120038502438507222353403256472491064020108225608714648494793036086505131145719
PO_2745544770440390002668772
null
null
null
[ "alex_mp_test_agm002144434" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10451753613784153005179096545221527775158789906354394018132273883147571105356008984344066335969214898609379349779286911752227466492182998303694215470102547
CO_1045175361378415300517909
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
76
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2025-07-10T08:28:36
[ [ 1, 1, 1 ] ]
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2025
[ 0.017967824949943575, 0.014228837749259381, 0.00861263814724076, 0.018668692080047053, 0.0040261265975988355, 0.013977204836909453, 0.003459566604761883, 0.00982912118363182, 0.02338796700675704, 0.003601592543020737, 0.011894672329179075, 0.018216370341896573, 0.010337018288927071, 0.02749591289487456, 0.008300798587150666, 0.0029609320606574256, 0.011587464049684379, 0.016288213854012773, 0.017364214712343444, 0.016187869441112494, 0.0015561102800535375, 0.030825803642965315, 0.00608087142175683, 0.020175402033749686, 0.0004523217381504827, 0.010210429952652875, 0.011037885419030549, 0.004750150130679301, 0.019036107007281918, 0.016379295705722257, 0.018105219607607033, 0.01879991169691665, 0.009052609803803516, 0.013461588930621873, 0.02005498873826935, 0.019613473321508132, 0.0023357091802787724, 0.01310498032477627, 0.0061704095132678475, 0.002426791031988255, 0.008623444468630021, 0.015395920459299535, 0.003377747314243195, 0.01868104216163478, 0.014177893662710009, 0.05965861286971127, 0.0029408631780773703, 0.007851564369397115, 0.012098448675376561, 0.0211726711219586, 0.019718449015003806, 0.014091443091595924, 0.012813209647266233, 0.0013230024900852, 0.014772241339119347, 0.006534736920105778, 0.030163530517823483, 0.008524643815928209, 0.01289502893778492, 0.02954911395883409, 0.00881178321284285, 0.015775685468122125, 0.013858335301627587, 0.01128488705078508, 0.0029563007800620282, 0.01803575039867607, 0.02103682022449361, 0.006171953273466313, 0.022234778138503077, 0.0159393240491595, 0.00400605771501878, 0.0016363858103737598, 0.016220288405280277, 0.0014989911527103026, 0.017518590732190024, 0.006627362532013727 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
CeCoCuSi2
CeCoCuSi2
A2BCD
[ 58, 27, 29, 14, 14 ]
[ "Ce", "Co", "Cu", "Si" ]
[ 0.2, 0.2, 0.2, 0.4 ]
4
5
[ [ 0.5551989139708738, -3.7363857246425893, 1.4481760143810678 ], [ 3.7774097100244983, 0, -1.4481760143810678 ], [ -0.5551989139708738, 3.7363857246425893, 4.202393295618932 ] ]
[ [ 0, 0, 0 ], [ 2.694257554025655, 0.9340964311606473, 1.377108640618932 ], [ 1.0831521559988428, -0.9340964311606474, 2.8252846549999995 ], [ 2.570321212660869, -1.3997061382369842, 1.0538341667423596 ], [ 1.2070884973636284, 1.3997061382369835, 3.148559128876572 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
PBE
null
null
null
null
null
0
unknown
null
null
null
null
{"alex_mp_file_key": "134099", "alex_mp_id": "mp-1226624", "alex_mp_split": "test", "chemical_system": "Ce-Co-Cu-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0075165530850592, "hhi_score": 2337.039617704757, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 122.37124633789062, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "7693937566412967127917243756856455396680281802858350104678405124630919116240389201989433581339146068713027165711744576147053901901245118209802080918699232", "id": "MD_7693937566412967127917243"}
MD_7693937566412967127917243
2025-07-10T12:21:09
7577867929827925936499141485728849034634853599741699342509450827189269003425686665576169758448860506454809681618374378466350248558090296055506043238308818
PO_7577867929827925936499141
null
null
null
[ "alex_mp_test_mp-1226624" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:03
10455028423568971572169453433824707151382497497571437662063865017960453806617954609109465325386566574868616805459715143540813266023523954512500485083832844
CO_1045502842356897157216945
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
[ [ 1, 1, 1 ] ]
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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
AgAlCu2
AgAlCu2
A2BC
[ 13, 29, 29, 47 ]
[ "Ag", "Al", "Cu" ]
[ 0.25, 0.25, 0.5 ]
3
4
[ [ -3.3269932966288804, 0, 1.353549622970643 ], [ -0.6526167069129621, 3.5057226925005844, -1.6041165926389775 ], [ 0.6526167069129621, -3.5057226925005844, -3.161494047361023 ] ]
[ [ -2.320188776912314, -0.8608288399116686, -0.9373590708892611 ], [ -3.325015381190658, 0.002592762388919621, -3.4071992995187292 ], [ -1.0081768225760472, 0.8590299484264656, -2.478074986794181 ], [ -1.9902577202400282, 1.7522678975129056, -0.1263962562354673 ] ]
[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "419974", "alex_mp_id": "alex<agm003166020>", "alex_mp_split": "test", "chemical_system": "Ag-Al-Cu", "dft_bulk_modulus": NaN, "dft_mag_density": -6.674609586677944e-07, "hhi_score": 1407.3168353017873, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 113.3880615234375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imm2", "hash": "2381501324484847658370053360035416634674340699103722432649193150648129309279209900549810754881165875411876441690653168291612805543201557886732492844097652", "id": "MD_2381501324484847658370053"}
MD_2381501324484847658370053
2025-07-10T12:21:11
3542682408434279175816025599335362510371277380741401677431277317779685668990959738355244274277981966395332039775719260302614299317607163635732577145054873
PO_3542682408434279175816025
null
null
null
[ "alex_mp_test_agm003166020" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:06
104675459452112566615824708904828238610480918376576050523395669819034880607327235165221544835751967770919439727733167854796743438245271128448329067455690
CO_1046754594521125666158247
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Sc2Se6Sm3Tm
Sc2Se6Sm3Tm
A6B3C2D
[ 62, 62, 62, 69, 21, 21, 34, 34, 34, 34, 34, 34 ]
[ "Sc", "Se", "Sm", "Tm" ]
[ 0.16666666666666666, 0.5, 0.25, 0.08333333333333333 ]
4
12
[ [ 3.700784469255627, -5.787480765487008, 1.1449283674421729 ], [ -6.869551608275881, 0, 1.1449283674421729 ], [ 0, 0, -7.08552181 ] ]
[ [ 1.9683686454277094, -4.838946756285397, -2.3978325375578273 ], [ -5.137135784447963, -0.9485340092016119, -2.3978325375578273 ], [ -1.584383569510127, -2.893740382743504, -2.3978325375578273 ], [ 0, 0, 0 ], [ 0.18020190943278813, -3.8598879530319916, 1.1449283674421729 ], [ -3.348969048453043, -1.927592812455017, 1.1449283674421729 ], [ -2.5745987287518086, -0.44184996477533406, -1.0701933055492177 ], [ -0.8363990332978357, -1.5276109304074086, -4.870011289388853 ], [ -0.594168410268446, -5.345630800711675, -3.7254717695664366 ], [ 1.0147440786620936, -2.4070904553594583, -1.0701933055492179 ], [ -2.332368105722419, -4.2598698350796, 0.07434621427319871 ], [ -4.183511217682349, -3.3803903101275505, -3.7254717695664366 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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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": "433077", "alex_mp_id": "alex<agm004606285>", "alex_mp_split": "test", "chemical_system": "Sc-Se-Sm-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 1.6187323721270293e-06, "hhi_score": 2726.0533336663493, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.22114562988281, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4504294332687531236412952927850999614956233403649120619913277398777389928148995367814331246034058709802270883011460523461703432258666373213081848505916871", "id": "MD_4504294332687531236412952"}
MD_4504294332687531236412952
2025-07-10T12:21:10
11076819187860762286619473948825643783297015350725627035030676809156253829712889379748327262120008069339874031091013820594146209686914451198412096047231006
PO_1107681918786076228661947
null
null
null
[ "alex_mp_test_agm004606285" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
1047080403764050491552401094595925346458829763715843151755862624251162114294659961338216422469326994413587373103836674235157689400598032143024998155995420
CO_1047080403764050491552401
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
76
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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
Au6LaZn6
Au6LaZn6
A6B6C
[ 57, 30, 30, 30, 30, 30, 30, 79, 79, 79, 79, 79, 79 ]
[ "Au", "La", "Zn" ]
[ 0.46153846153846156, 0.07692307692307693, 0.46153846153846156 ]
3
13
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{"alex_mp_file_key": "184299", "alex_mp_id": "alex<agm003696007>", "alex_mp_split": "test", "chemical_system": "Au-La-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -8.370550824907297e-05, "hhi_score": 1376.4449946955417, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.59449768066406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "8074478350085304680655660745446189879584183535336519903806106624761955361598599851049131832239517774429610019248546250950755320837633650097908778542669204", "id": "MD_8074478350085304680655660"}
MD_8074478350085304680655660
2025-07-10T12:21:11
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PO_6619051996436538721694648
null
null
null
[ "alex_mp_test_agm003696007" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10481034660344351356039202652843951297938620198769352973577589899322094567387945945470696502265471930263715328802534907699670804141446144289463476395680469
CO_1048103466034435135603920
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Au13Mg2
Au13Mg2
A13B2
[ 12, 12, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
[ "Au", "Mg" ]
[ 0.8666666666666667, 0.13333333333333333 ]
2
15
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1
VASP
PBE
null
null
null
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null
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{"alex_mp_file_key": "34723", "alex_mp_id": "alex<agm003285920>", "alex_mp_split": "test", "chemical_system": "Au-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0002372354654751, "hhi_score": 990.68479641961, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 107.74308776855467, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "12465970172708540709521183855585749127925197887996560485395882070285591081636072883576662220319583240448624559799222645066683296151486606801667770816755261", "id": "MD_1246597017270854070952118"}
MD_1246597017270854070952118
2025-07-10T12:21:13
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PO_1061536406268836303849840
null
null
null
[ "alex_mp_test_agm003285920" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10487289959853456454882679717930332047542981694424828398064569952291636241045056086827684507792590475227109276508805864065771316384419849035687655771873570
CO_1048728995985345645488267
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ca2Pd4Sn4
CaPd2Sn2
A2B2C
[ 20, 20, 50, 50, 50, 50, 46, 46, 46, 46 ]
[ "Ca", "Pd", "Sn" ]
[ 0.2, 0.4, 0.4 ]
3
10
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1
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PBE
null
null
null
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{"alex_mp_file_key": "104303", "alex_mp_id": "alex<agm002260381>", "alex_mp_split": "test", "chemical_system": "Ca-Pd-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001737331814379, "hhi_score": 4369.861197786017, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.09618377685547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "983510469833743597402468261344327844346208316946163982266097866025621577272105257254432078813041150831885600197502550015998241640434256849461578722803835", "id": "MD_9835104698337435974024682"}
MD_9835104698337435974024682
2025-07-10T12:21:11
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PO_1046318380055137965416014
null
null
null
[ "alex_mp_test_agm002260381" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10498235168731842335298184859619754459126037527165012620752446869908598496026225742321928186003824068652301435442544648719431873820313316984686211698041916
CO_1049823516873184233529818
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Li5O5Sn
Li5O5Sn
A5B5C
[ 3, 3, 3, 3, 3, 50, 8, 8, 8, 8, 8 ]
[ "Li", "O", "Sn" ]
[ 0.45454545454545453, 0.45454545454545453, 0.09090909090909091 ]
3
11
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[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
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{"alex_mp_file_key": "125406", "alex_mp_id": "alex<agm003672644>", "alex_mp_split": "test", "chemical_system": "Li-O-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.008783301691939, "hhi_score": 1609.580912720854, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 74.52781677246094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2366435269147918973809227717251897303836528604212733408606725530728175238756765893885618413506682450157871741776405910203433764701519803709036755088692357", "id": "MD_2366435269147918973809227"}
MD_2366435269147918973809227
2025-07-10T12:21:13
11671509303191756064548706857841283973218051275898434746783069501437705620876098297484303741291218550319858688036679964166006165906174543132427923938180256
PO_1167150930319175606454870
null
null
null
[ "alex_mp_test_agm003672644" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10500339146365034772516912194280404640828121676151199704115721806012019687048547261469957456486701237065491160755052057442096802292340971328231222211978472
CO_1050033914636503477251691
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CeGaP2Rh5
CeGaP2Rh5
A5B2CD
[ 58, 31, 15, 15, 45, 45, 45, 45, 45 ]
[ "Ce", "Ga", "P", "Rh" ]
[ 0.1111111111111111, 0.1111111111111111, 0.2222222222222222, 0.5555555555555556 ]
4
9
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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": "513916", "alex_mp_id": "alex<agm005171698>", "alex_mp_split": "test", "chemical_system": "Ce-Ga-P-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0009427577234577, "hhi_score": 6357.492706247345, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 165.36183166503906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "13368272606778892008195797465182485940635790907667177913847368255790132706765713691519278345280782731986767846324161254682167883479671072124940256456438328", "id": "MD_1336827260677889200819579"}
MD_1336827260677889200819579
2025-07-10T12:21:10
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PO_7350503943133522479982075
null
null
null
[ "alex_mp_test_agm005171698" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10512594221334808930712053810631392875717109907292262130610719309022525943436426834765001756908492085696167113693817578130026735476673757919616156384439005
CO_1051259422133480893071205
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ga3Sm2Zn
Ga3Sm2Zn
A3B2C
[ 62, 62, 30, 31, 31, 31 ]
[ "Ga", "Sm", "Zn" ]
[ 0.5, 0.3333333333333333, 0.16666666666666666 ]
3
6
[ [ 3.86464051, 0, 2.3664098152133473e-16 ], [ -2.7061679180737005e-16, 4.4195076, 2.7061679180737005e-16 ], [ 0, 0, 7.63081821 ] ]
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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": "6118", "alex_mp_id": "alex<agm003412964>", "alex_mp_split": "test", "chemical_system": "Ga-Sm-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 9.62888032859844e-05, "hhi_score": 2527.2644785832736, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 66.95143127441406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmm2", "hash": "12432540732878528420129548075540081287583445843887902905459531449437368346926957226995284570646846579976300170598453483170536840146891614552617662906008086", "id": "MD_1243254073287852842012954"}
MD_1243254073287852842012954
2025-07-10T12:21:10
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PO_1172612980055571665705527
null
null
null
[ "alex_mp_test_agm003412964" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10549159360218223754332968088813128898481262496017744176488069037653883165388263995222740437488189980935545796156601317244410981850186151163096341675436742
CO_1054915936021822375433296
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Ag2Br12Pr2Tl4
AgBr6PrTl2
A6B2CD
[ 59, 59, 81, 81, 81, 81, 47, 47, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
[ "Ag", "Br", "Pr", "Tl" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
20
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PBE
null
null
null
null
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{"alex_mp_file_key": "293732", "alex_mp_id": "alex<agm004955134>", "alex_mp_split": "test", "chemical_system": "Ag-Br-Pr-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 5763.439805105947, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 13.178330421447754, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "11741091087104265766037098532451087248894398903762975571958738926720461770041737727447219825941127334196568473010514626250001920836691878841676059312794267", "id": "MD_1174109108710426576603709"}
MD_1174109108710426576603709
2025-07-10T12:21:13
10225800220323815913787207860562778325558056995359272017273249619187315029502319830395029933376161264143590418729531038000735821072765337134981116682587298
PO_1022580022032381591378720
null
null
null
[ "alex_mp_test_agm004955134" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
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CO_1057802564059037078598505
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Bi2Hg4I4
BiHg2I2
A2B2C
[ 80, 80, 80, 80, 83, 83, 53, 53, 53, 53 ]
[ "Bi", "Hg", "I" ]
[ 0.2, 0.4, 0.4 ]
3
10
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "508051", "alex_mp_id": "alex<agm002088170>", "alex_mp_split": "test", "chemical_system": "Bi-Hg-I", "dft_bulk_modulus": NaN, "dft_mag_density": -4.775466398300236e-05, "hhi_score": 4300.874047220241, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.815831661224365, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P1", "hash": "9850439656524544727418487624712531153864006887299553203545851538100179159222177788093104346942984180836662066301314098868170290161845333285873056793481668", "id": "MD_9850439656524544727418487"}
MD_9850439656524544727418487
2025-07-10T12:21:13
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PO_4526790727029870399163603
null
null
null
[ "alex_mp_test_agm002088170" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
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CO_1058957552246459469177337
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
HInNb2Zr
HInNb2Zr
A2BCD
[ 40, 41, 41, 49, 1 ]
[ "H", "In", "Nb", "Zr" ]
[ 0.2, 0.2, 0.4, 0.2 ]
4
5
[ [ 4.18580561, 0, 2.563066721069767e-16 ], [ -2.563066721069767e-16, 4.18580561, 2.563066721069767e-16 ], [ 0, 0, 4.68876466 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "561559", "alex_mp_id": "alex<agm001614471>", "alex_mp_split": "test", "chemical_system": "H-In-Nb-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": -6.938383647545928e-08, "hhi_score": 5364.157597575183, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 146.22059631347656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1247531717529440261041255216235236090534132429010706471528642311192369237373128775300046974041526622910303862315918687359042798609605442723169962335516734", "id": "MD_1247531717529440261041255"}
MD_1247531717529440261041255
2025-07-10T12:21:12
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PO_1126823191888336118153032
null
null
null
[ "alex_mp_test_agm001614471" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10623076261497702409295286071498774757290506913880075302588895091203320469595533902700675917357012492904920251850564773250929895672866034081575517638123505
CO_1062307626149770240929528
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ga4LiNiRu2
Ga4LiNiRu2
A4B2CD
[ 3, 31, 31, 31, 31, 28, 44, 44 ]
[ "Ga", "Li", "Ni", "Ru" ]
[ 0.5, 0.125, 0.125, 0.25 ]
4
8
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "256353", "alex_mp_id": "alex<agm004791583>", "alex_mp_split": "test", "chemical_system": "Ga-Li-Ni-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 8.504786183677062e-07, "hhi_score": 4141.844276509403, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 143.82891845703125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "12817659678706995124941779341655923357213009246261677539960728043666236399996704556488988199181111469201898644513866858080011572002541399218124790137885047", "id": "MD_1281765967870699512494177"}
MD_1281765967870699512494177
2025-07-10T12:21:12
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PO_1130624980029414878308524
null
null
null
[ "alex_mp_test_agm004791583" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10628162940248308145331655102526351349303987116218091201348924120189365459151447361039895169032349571914706040169995743600170566811654507921573114473886981
CO_1062816294024830814533165
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
AlGaHo2
AlGaHo2
A2BC
[ 67, 67, 13, 31 ]
[ "Al", "Ga", "Ho" ]
[ 0.25, 0.25, 0.5 ]
3
4
[ [ 3.56783105, 0, 2.1846664376405202e-16 ], [ -3.098372928451358e-16, 5.06002699, 3.098372928451358e-16 ], [ 0, 0, 5.06002699 ] ]
[ [ -1.549186464225679e-16, 2.530013495, 1.549186464225679e-16 ], [ 0, 0, 2.530013495 ], [ 1.783915525, 0, 1.0923332188202601e-16 ], [ 1.7839155249999998, 2.530013495, 2.5300134950000004 ] ]
[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "130949", "alex_mp_id": "alex<agm001197028>", "alex_mp_split": "test", "chemical_system": "Al-Ga-Ho", "dft_bulk_modulus": NaN, "dft_mag_density": 1.2990653382046146e-05, "hhi_score": 2771.026051585918, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 66.4795913696289, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "2305290288829290788257786751792134619747674633002381474657925127481859558283446822632673354124343982439700848222697122486192552941303508806851312879416549", "id": "MD_2305290288829290788257786"}
MD_2305290288829290788257786
2025-07-10T12:21:12
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PO_4465062316211882467459691
null
null
null
[ "alex_mp_test_agm001197028" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10636375655567516109086332311216877767731336732757358770697228462993894270194609950318417838449207487532166398287073329299457189520810439912362159341142507
CO_1063637565556751610908633
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Nd4Pt4Tl2
Nd2Pt2Tl
A2B2C
[ 60, 60, 60, 60, 81, 81, 78, 78, 78, 78 ]
[ "Nd", "Pt", "Tl" ]
[ 0.4, 0.4, 0.2 ]
3
10
[ [ 3.82039258, 0, 2.339315772291649e-16 ], [ -4.904459610674216e-16, 8.00959038, 4.904459610674216e-16 ], [ 0, 0, 8.00959038 ] ]
[ [ 1.9101962899999998, 5.381044498769769, 6.633341071230232 ], [ 1.9101962899999996, 6.633341071230232, 2.6285458812302323 ], [ 1.9101962899999998, 2.628545881230232, 1.3762493087697687 ], [ 1.91019629, 1.3762493087697685, 5.381044498769769 ], [ -2.452229805337108e-16, 4.00479519, 4.00479519 ], [ 0, 0, 0 ], [ -3.0661473517533094e-16, 5.007398629364941, 1.002603439364941 ], [ -4.290542064258015e-16, 7.00698694063506, 5.007398629364942 ], [ -6.13917546416201e-17, 1.0026034393649408, 3.0021917506350597 ], [ -1.8383122589209072e-16, 3.0021917506350597, 7.00698694063506 ] ]
[ true, true, true ]
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VASP
PBE
null
null
null
null
null
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null
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null
null
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{"alex_mp_file_key": "261573", "alex_mp_id": "alex<agm002225843>", "alex_mp_split": "test", "chemical_system": "Nd-Pt-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001747284785875, "hhi_score": 6538.040608342611, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 86.43623352050781, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "6445606982931541841247054211910424329971074172941226478446241966316942035181460530338240361572354555979742113013246031383009388958699367141432284670664842", "id": "MD_6445606982931541841247054"}
MD_6445606982931541841247054
2025-07-10T12:21:12
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PO_7288342480237448614992151
null
null
null
[ "alex_mp_test_agm002225843" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10641809839160959111777251359207714182543901338173098996101927600724384752121725776126320994414988987359656420326612908653849945035466936435882487229538581
CO_1064180983916095911177725
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
NbRb3Se8Sm3
NbRb3Se8Sm3
A8B3C3D
[ 37, 37, 37, 62, 62, 62, 41, 34, 34, 34, 34, 34, 34, 34, 34 ]
[ "Nb", "Rb", "Se", "Sm" ]
[ 0.06666666666666667, 0.2, 0.5333333333333333, 0.2 ]
4
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PBE
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null
null
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{"alex_mp_file_key": "299097", "alex_mp_id": "alex<agm004688490>", "alex_mp_split": "test", "chemical_system": "Nb-Rb-Se-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0020299133679496, "hhi_score": 3459.703300212089, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 24.0450439453125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11671325722071819095526515675751261611685034032690849425987505488914956543321978114773534225302672411503703603977920473169472142141015386608785175273135736", "id": "MD_1167132572207181909552651"}
MD_1167132572207181909552651
2025-07-10T12:21:12
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PO_5498054133635793075160654
null
null
null
[ "alex_mp_test_agm004688490" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
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CO_1064438098734352679908943
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Cd2Ga4Sn4
CdGa2Sn2
A2B2C
[ 48, 48, 31, 31, 31, 31, 50, 50, 50, 50 ]
[ "Cd", "Ga", "Sn" ]
[ 0.2, 0.4, 0.4 ]
3
10
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PBE
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{"alex_mp_file_key": "341027", "alex_mp_id": "alex<agm002977758>", "alex_mp_split": "test", "chemical_system": "Cd-Ga-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": -0.000124303083535, "hhi_score": 1616.57649961065, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.71235275268555, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "7067583138774658197623413000876334877231324393303780102707155552153848021924072288747217993453875354422655966206759283905785741757530186259770634578755896", "id": "MD_7067583138774658197623413"}
MD_7067583138774658197623413
2025-07-10T12:21:12
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PO_1092116556060093171908542
null
null
null
[ "alex_mp_test_agm002977758" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
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CO_1064840348663704886653678
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ir4Sm2Sn3Zn
Ir4Sm2Sn3Zn
A4B3C2D
[ 62, 62, 30, 50, 50, 50, 77, 77, 77, 77 ]
[ "Ir", "Sm", "Sn", "Zn" ]
[ 0.4, 0.2, 0.3, 0.1 ]
4
10
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1
VASP
PBE
null
null
null
null
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{"alex_mp_file_key": "606146", "alex_mp_id": "alex<agm004526722>", "alex_mp_split": "test", "chemical_system": "Ir-Sm-Sn-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002926457259241, "hhi_score": 5782.884958826446, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 119.99623107910156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "7483731442162422748218916268487675835607575564493506610947981827158209996879026233960514188637828689124720179682358090113884756401064593311506698286064030", "id": "MD_7483731442162422748218916"}
MD_7483731442162422748218916
2025-07-10T12:21:12
1157108379205991396668758711537138417037086143113426350176376969837662695367878798412809173926708511468367067664736124753758104642845512403615287085145022
PO_1157108379205991396668758
null
null
null
[ "alex_mp_test_agm004526722" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10657136056871222832715576751292330981432580428290282284222702038292625367356246557459647631356800846638798186303118461740117161635023464304127786666042923
CO_1065713605687122283271557
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
As2Dy6Ru
As2Dy6Ru
A6B2C
[ 66, 66, 66, 66, 66, 66, 33, 33, 44 ]
[ "As", "Dy", "Ru" ]
[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]
3
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1
VASP
PBE
null
null
null
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{"alex_mp_file_key": "476831", "alex_mp_id": "alex<agm002253303>", "alex_mp_split": "test", "chemical_system": "As-Dy-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0013465379582055, "hhi_score": 3613.9857210118953, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 78.14038848876953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "8154125616648196137748460961142132143422211969230292775850341251622607456396983882378223911518750499430898094311929518328450256440119018951700404209983251", "id": "MD_8154125616648196137748460"}
MD_8154125616648196137748460
2025-07-10T12:21:12
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PO_7576342891192209097649278
null
null
null
[ "alex_mp_test_agm002253303" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
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CO_1067772412455636872511184
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ba2PtRh
Ba2PtRh
A2BC
[ 56, 56, 78, 45 ]
[ "Ba", "Pt", "Rh" ]
[ 0.5, 0.25, 0.25 ]
3
4
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1
VASP
PBE
null
null
null
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null
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null
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null
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{"alex_mp_file_key": "398593", "alex_mp_id": "alex<agm003172385>", "alex_mp_split": "test", "chemical_system": "Ba-Pt-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 2.798752044073297e-05, "hhi_score": 5640.878836483781, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 41.17524337768555, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "7373035306320553175317715469485208568034503899270676849769560875830183274545361774516823830945274137309587411577568674857676231802566604060234718280463418", "id": "MD_7373035306320553175317715"}
MD_7373035306320553175317715
2025-07-10T12:21:09
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PO_1295794805797220562610932
null
null
null
[ "alex_mp_test_agm003172385" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
10694681138087318478248032986414301755473111919525120754322429436073983905457826021945012145800496558390878288952858808359485736686532671944901562606674835
CO_1069468113808731847824803
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Al4LiNd2Pd3
Al4LiNd2Pd3
A4B3C2D
[ 3, 60, 60, 13, 13, 13, 13, 46, 46, 46 ]
[ "Al", "Li", "Nd", "Pd" ]
[ 0.4, 0.1, 0.2, 0.3 ]
4
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PBE
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{"alex_mp_file_key": "312388", "alex_mp_id": "alex<agm004536480>", "alex_mp_split": "test", "chemical_system": "Al-Li-Nd-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -1.2869385376448149e-06, "hhi_score": 4961.809311367586, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.59741973876953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "12108166023724312123808930460969941692744420568358256759670034739229419518400183352731263265601387789975157980807441936143292690717192324125860396087668148", "id": "MD_1210816602372431212380893"}
MD_1210816602372431212380893
2025-07-10T12:21:09
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PO_1180623937750477624845297
null
null
null
[ "alex_mp_test_agm004536480" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
10708007283276457138294333784102954960474585417982344320279170112881576848194434340700926757428183292264322474202437622755027676676759896355636401262180966
CO_1070800728327645713829433
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
BeHoNiSi2
BeHoNiSi2
A2BCD
[ 67, 4, 14, 14, 28 ]
[ "Be", "Ho", "Ni", "Si" ]
[ 0.2, 0.2, 0.2, 0.4 ]
4
5
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "438192", "alex_mp_id": "alex<agm005018722>", "alex_mp_split": "test", "chemical_system": "Be-Ho-Ni-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 8.15523934779432e-08, "hhi_score": 2394.485087478969, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 128.18296813964844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-4m2", "hash": "13253822401607437146488373336825836934099298416707969031705799880028457136790843541146100557123404551874951841692608128160145566711928836344983668477157386", "id": "MD_1325382240160743714648837"}
MD_1325382240160743714648837
2025-07-10T12:21:13
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PO_9962853741599166194205657
null
null
null
[ "alex_mp_test_agm005018722" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10714795887054445619238794765909675263630753730558912014883269019351317900216969003551886262677107720556801790163172533419082865359119267987716121647102495
CO_1071479588705444561923879
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Pb4Pr3Se8
Pb4Pr3Se8
A8B4C3
[ 59, 59, 59, 82, 82, 82, 82, 34, 34, 34, 34, 34, 34, 34, 34 ]
[ "Pb", "Pr", "Se" ]
[ 0.26666666666666666, 0.2, 0.5333333333333333 ]
3
15
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1
VASP
PBE
null
null
null
null
null
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null
null
null
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{"alex_mp_file_key": "167062", "alex_mp_id": "alex<agm003384308>", "alex_mp_split": "test", "chemical_system": "Pb-Pr-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 5.281461186019325e-07, "hhi_score": 2125.354118099698, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 42.38611602783203, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "6002900398615272447854532854895687557808345597498893221995707557565671924077747624366921453928265249895966634888696630124506319263568333152703108232494796", "id": "MD_6002900398615272447854532"}
MD_6002900398615272447854532
2025-07-10T12:21:13
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PO_8095046051380077659487351
null
null
null
[ "alex_mp_test_agm003384308" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10722226612602444963672653283154569406976162614323868911225731832778246192321599892489957019239943165674290356252015185946217754466793007802508842310887956
CO_1072222661260244496367265
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Fe4Hf2P4
Fe2HfP2
A2B2C
[ 72, 72, 26, 26, 26, 26, 15, 15, 15, 15 ]
[ "Fe", "Hf", "P" ]
[ 0.4, 0.2, 0.4 ]
3
10
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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": "49014", "alex_mp_id": "alex<agm003399904>", "alex_mp_split": "test", "chemical_system": "Fe-Hf-P", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0012341851571533, "hhi_score": 2659.1854046603867, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 198.29771423339844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "374110997463365365501533389009963575418487367912778249231311138900357064764141324736707648617098088323063892282271014478544622677075263478186165000962204", "id": "MD_3741109974633653655015333"}
MD_3741109974633653655015333
2025-07-10T12:21:10
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PO_9456206598274237980899618
null
null
null
[ "alex_mp_test_agm003399904" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10757071479224660480057424701435956252075880773579562640920732610423585020535338370279950052463388646276653814899397271894142692791420046393924974561559853
CO_1075707147922466048005742
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
[ [ 1, 1, 1 ] ]
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2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
AgF6GaK2
AgF6GaK2
A6B2CD
[ 19, 19, 31, 47, 9, 9, 9, 9, 9, 9 ]
[ "Ag", "F", "Ga", "K" ]
[ 0.1, 0.6, 0.1, 0.2 ]
4
10
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[ [ 4.440892098500626e-16, 3.7602918269559438, 1.0322127375062004e-16 ], [ 6.661338147750939e-16, 11.28087548086783, 1.1102230246251565e-15 ], [ 0, 0, 0 ], [ 6.661338147750939e-16, 7.5205836539118875, 5.473104836006827e-16 ], [ -0.98679902990769, 8.916128225343956, 1.7091860566597996 ], [ -1.9735980598153804, 6.125039082479818, -2.7781479664099595e-16 ], [ 0.9867990299076899, 6.125039082479817, -1.7091860566598003 ], [ 0.9867990299076899, 6.125039082479817, 1.7091860566597994 ], [ -0.9867990299076902, 8.916128225343956, -1.7091860566597996 ], [ 1.9735980598153808, 8.916128225343956, -1.896774993447535e-16 ] ]
[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
2.243
unknown
null
null
null
null
{"alex_mp_file_key": "54482", "alex_mp_id": "mp-1112284", "alex_mp_split": "test", "chemical_system": "Ag-F-Ga-K", "dft_bulk_modulus": NaN, "dft_mag_density": -1.5208857590672894e-07, "hhi_score": 2751.62320539403, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.854881286621097, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "3923930553683001346538930287688200787967628942289044560458968588507926554481034723875574360477319775565504313584758796747863508583671327478258257018973101", "id": "MD_3923930553683001346538930"}
MD_3923930553683001346538930
2025-07-10T12:21:13
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PO_8713987663701174568508184
null
null
null
[ "alex_mp_test_mp-1112284" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10757654695418165772100679681211054553464147678719061553577738707296513684716047232627835207477331064494356724668130660985666103189922281382997653491569810
CO_1075765469541816577210067
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Ho3Rb4S8Sb
Ho3Rb4S8Sb
A8B4C3D
[ 37, 37, 37, 37, 67, 67, 67, 51, 16, 16, 16, 16, 16, 16, 16, 16 ]
[ "Ho", "Rb", "S", "Sb" ]
[ 0.1875, 0.25, 0.5, 0.0625 ]
4
16
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "239852", "alex_mp_id": "alex<agm004726859>", "alex_mp_split": "test", "chemical_system": "Ho-Rb-S-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 3502.7043394395, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.08761215209961, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8554562001263533144970841985582605705114911171172751527385939037389136208389307679496679132883611648882110326477932279444984232710329892385877507003049466", "id": "MD_8554562001263533144970841"}
MD_8554562001263533144970841
2025-07-10T12:21:09
9477440197924057347507032698129674754572293998817608393812538587065690773849554982022306004557561717554280908736371422929157819317798104512840072694778358
PO_9477440197924057347507032
null
null
null
[ "alex_mp_test_agm004726859" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
10788713420111561686150088596478748115418754593185619371750210952570387921615068474184501551251012304031491724844446762795097153369454544370898560591401917
CO_1078871342011156168615008
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Cu4In12Nd4
CuIn3Nd
A3BC
[ 60, 60, 60, 60, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 29, 29, 29, 29 ]
[ "Cu", "In", "Nd" ]
[ 0.2, 0.6, 0.2 ]
3
20
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "100772", "alex_mp_id": "alex<agm003725389>", "alex_mp_split": "test", "chemical_system": "Cu-In-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 9.825803806575426e-05, "hhi_score": 2229.778249390665, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.61445617675781, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "12149267354877045062085715486992023262001945515699363013557384899598586490348852524549508877091534920671712576109158934703790181030057321111065362904963572", "id": "MD_1214926735487704506208571"}
MD_1214926735487704506208571
2025-07-10T12:21:11
12470630785145003009958093996847169985719778512022600222456170571631046123779688622072166000337915842923288151079435537260228528059248741829471221171212552
PO_1247063078514500300995809
null
null
null
[ "alex_mp_test_agm003725389" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10789177758357942734803960598386484164151112060954300158896272759459509192603431722617853610850128951190050920113377043423933878128841666453403731439136028
CO_1078917775835794273480396
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
MgPd2Sc
MgPd2Sc
A2BC
[ 12, 21, 46, 46 ]
[ "Mg", "Pd", "Sc" ]
[ 0.25, 0.5, 0.25 ]
3
4
[ [ 1.3308535003285893, 3.7642221393927944, 2.3051058800000006 ], [ 1.3308535003285893, 3.7642221393927944, -2.3051058799999997 ], [ -2.661707000657178, 3.7642221393927944, 0 ] ]
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[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
0
unknown
null
null
null
null
{"alex_mp_file_key": "192188", "alex_mp_id": "mp-977566", "alex_mp_split": "test", "chemical_system": "Mg-Pd-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": -3.752399059874062e-05, "hhi_score": 6796.057802181086, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 97.79512786865234, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "8798751147464180352865909338366966761020131841582364554690577893380763337177113199387106381960786433939117842169987728818042091639169026741901622997421192", "id": "MD_8798751147464180352865909"}
MD_8798751147464180352865909
2025-07-10T12:21:11
12510817210153984225093458167639893879181845787766909213690956900507546941829903648637341277079128084139117283834271312212483212246697833839608064776684464
PO_1251081721015398422509345
null
null
null
[ "alex_mp_test_mp-977566" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10804173216880682518513741863877271183452923296298126057723009248400330551106614244811364619460355335048465714789682994647490476215467072988725646162798740
CO_1080417321688068251851374
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
AlCrS6Sc2
AlCrS6Sc2
A6B2CD
[ 21, 21, 13, 24, 16, 16, 16, 16, 16, 16 ]
[ "Al", "Cr", "S", "Sc" ]
[ 0.1, 0.1, 0.6, 0.2 ]
4
10
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[ [ -3.8696687243813663, -2.6601370302125, -6.11188367621502 ], [ -0.13044343501040753, -0.08967108983593326, -6.443914766805344 ], [ -2.406593210216807, -1.6543709994656335, -2.170154720989244 ], [ -6.213619378342458, -4.271445484682208, -8.399657814629128 ], [ -5.175816476237963, -4.856528670320031, -6.234719510313601 ], [ -2.362269413694944, -3.0929339108272944, -4.0905769172465245 ], [ -5.622754194063685, -1.0977299693574263, -5.096589460501334 ], [ -2.6435489439628554, -0.4687374730105492, -6.65105589625116 ], [ -4.809135304628119, -2.3002705672774466, -8.47497637439872 ], [ -1.9084894379198485, -3.666169372403661, -7.430209567114281 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "536880", "alex_mp_id": "alex<agm004959705>", "alex_mp_split": "test", "chemical_system": "Al-Cr-S-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0155799426233083, "hhi_score": 2317.2054967510903, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.74616241455078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3", "hash": "3581494381939350225776750402269885110511162662440821503787712053546067534341576366618257574702197838474513942989145826501063774296752519465103718086358668", "id": "MD_3581494381939350225776750"}
MD_3581494381939350225776750
2025-07-10T12:21:10
4397670376115240722701152396217645487987556903432416560139868963222872649193005096525832249361104441425183274338856627030125413629788906100156136209048634
PO_4397670376115240722701152
null
null
null
[ "alex_mp_test_agm004959705" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10808852220216380165972111451102466891472996520459911976344403009942066982488120242003659199412249534087159469015764020324741873169777556027026533528144765
CO_1080885222021638016597211
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Dy2Na3NdO6
Dy2Na3NdO6
A6B3C2D
[ 11, 11, 11, 60, 66, 66, 8, 8, 8, 8, 8, 8 ]
[ "Dy", "Na", "Nd", "O" ]
[ 0.16666666666666666, 0.25, 0.08333333333333333, 0.5 ]
4
12
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
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{"alex_mp_file_key": "369689", "alex_mp_id": "alex<agm004625694>", "alex_mp_split": "test", "chemical_system": "Dy-Na-Nd-O", "dft_bulk_modulus": NaN, "dft_mag_density": 5.724402037555427e-06, "hhi_score": 2423.7060428596888, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 76.66036224365234, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3181438616075381410851227424903764042688038203014107927234360163341600449036043918809274375620353973307297915416270850076540646850296943767399052143729954", "id": "MD_3181438616075381410851227"}
MD_3181438616075381410851227
2025-07-10T12:21:10
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PO_1279110774067247609875285
null
null
null
[ "alex_mp_test_agm004625694" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10817296314218982502853443263668758622987139140584073514053000211705388548516774721977795173494428762524783478163026325761295698943868630485154908511981495
CO_1081729631421898250285344
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CsF6Ge
CsF6Ge
A6BC
[ 55, 32, 9, 9, 9, 9, 9, 9 ]
[ "Cs", "F", "Ge" ]
[ 0.125, 0.75, 0.125 ]
3
8
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1
VASP
PBE
null
null
null
null
null
null
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{"alex_mp_file_key": "171519", "alex_mp_id": "alex<agm003762142>", "alex_mp_split": "test", "chemical_system": "Cs-F-Ge", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0066387699446186, "hhi_score": 3462.629520720498, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.05491828918457, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "1920865241341967783683905776381413320793403788778356287634245846498886656799345654987411532448124069649451389102296138359200856695217471877925799287759588", "id": "MD_1920865241341967783683905"}
MD_1920865241341967783683905
2025-07-10T12:21:13
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PO_6326054068911931239292956
null
null
null
[ "alex_mp_test_agm003762142" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
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CO_1082603470047077329190801
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Br8CsHg2Sn
Br8CsHg2Sn
A8B2CD
[ 55, 50, 80, 80, 35, 35, 35, 35, 35, 35, 35, 35 ]
[ "Br", "Cs", "Hg", "Sn" ]
[ 0.6666666666666666, 0.08333333333333333, 0.16666666666666666, 0.08333333333333333 ]
4
12
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1
VASP
PBE
null
null
null
null
null
null
null
null
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{"alex_mp_file_key": "392957", "alex_mp_id": "alex<agm004881093>", "alex_mp_split": "test", "chemical_system": "Br-Cs-Hg-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0019007873967368, "hhi_score": 5140.546744291664, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 4.90583610534668, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "6313511411144545079357944093230827272213461055699572205648750341759221743671203506010269648924658244446410747488259223051937575977295026253076926219570642", "id": "MD_6313511411144545079357944"}
MD_6313511411144545079357944
2025-07-10T12:21:11
12744641311701741949783166490259031422762440528603647186444175369201086444203940981491009239128629401738326557174755576961177956529092608661094562990016130
PO_1274464131170174194978316
null
null
null
[ "alex_mp_test_agm004881093" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10828992338052373637523280559223157556832073600014927215790261430496369157456783824067696372660563663444453398321479098743689537503912373823844363308591580
CO_1082899233805237363752328
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Co4Pd2Ta4
Co2PdTa2
A2B2C
[ 73, 73, 73, 73, 27, 27, 27, 27, 46, 46 ]
[ "Co", "Pd", "Ta" ]
[ 0.4, 0.2, 0.4 ]
3
10
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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": "473910", "alex_mp_id": "alex<agm002970073>", "alex_mp_split": "test", "chemical_system": "Co-Pd-Ta", "dft_bulk_modulus": NaN, "dft_mag_density": -2.434237612224269e-07, "hhi_score": 4958.695690409543, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 206.65338134765625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "12971611568097681581728555464842363276677342288970523772735319089404651711460649787752008893829932367922621404229743123602697924930421119093647148659123814", "id": "MD_1297161156809768158172855"}
MD_1297161156809768158172855
2025-07-10T12:21:13
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PO_1067700385692432576719130
null
null
null
[ "alex_mp_test_agm002970073" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10843482936504658996475124217007520038532440192645524974600109394963430492606955513103020107881851672966911522538953890270143472817540919066728764404440156
CO_1084348293650465899647512
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
[ [ 1, 1, 1 ] ]
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2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Al2Br8CsTl
Al2Br8CsTl
A8B2CD
[ 55, 13, 13, 81, 35, 35, 35, 35, 35, 35, 35, 35 ]
[ "Al", "Br", "Cs", "Tl" ]
[ 0.16666666666666666, 0.6666666666666666, 0.08333333333333333, 0.08333333333333333 ]
4
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[ 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": "65868", "alex_mp_id": "alex<agm004881435>", "alex_mp_split": "test", "chemical_system": "Al-Br-Cs-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -9.390241872489812e-05, "hhi_score": 6395.624902096777, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 4.213428020477295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "7476934215087648363340194671572889455072070234571214173282610205286470900347521761213187546369293579975749595306475770370660652531340424410482495976261213", "id": "MD_7476934215087648363340194"}
MD_7476934215087648363340194
2025-07-10T12:21:13
6351563564715392004714510402863816430493962752338582029420634853923479666345739412749510268856105939936342851179725341029128441553928313831788786681700329
PO_6351563564715392004714510
null
null
null
[ "alex_mp_test_agm004881435" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10861270339953351579375182722630049023958121110845551210973565774334725302736166389170811350441563552764281104723883495504784079257293279520532922900024826
CO_1086127033995335157937518
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Cd2Ti4Zn4
CdTi2Zn2
A2B2C
[ 22, 22, 22, 22, 30, 30, 30, 30, 48, 48 ]
[ "Cd", "Ti", "Zn" ]
[ 0.2, 0.4, 0.4 ]
3
10
[ [ 3.22051562, 0, 1.9719970728185268e-16 ], [ -4.4245524872465924e-16, 7.22584257, 4.4245524872465924e-16 ], [ 0, 0, 7.22584257 ] ]
[ [ 1.6102578099999996, 5.991770037615257, 2.3788487526152577 ], [ 1.6102578099999998, 4.846993817384742, 5.991770037615258 ], [ 1.6102578099999998, 2.3788487526152573, 1.2340725323847432 ], [ 1.61025781, 1.234072532384743, 4.846993817384742 ], [ -3.8693251296374894e-16, 6.3190874827443535, 4.519676372255647 ], [ -2.7675036012323994e-16, 4.519676372255646, 0.9067550872556464 ], [ -1.6570488860141932e-16, 2.7061661977443543, 6.319087482744354 ], [ -5.55227357609103e-17, 0.9067550872556461, 2.7061661977443543 ], [ 0, 0, 0 ], [ -2.2122762436232962e-16, 3.612921285, 3.612921285 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
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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": "374851", "alex_mp_id": "alex<agm002358580>", "alex_mp_split": "test", "chemical_system": "Cd-Ti-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": -3.729360787499983e-06, "hhi_score": 1616.2911586220323, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 98.86779022216795, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "1823632739415777397726405879049009227778283463957780354882530135224701684744843882300317000776028247743661318420728841691843027317594447907206640950161595", "id": "MD_1823632739415777397726405"}
MD_1823632739415777397726405
2025-07-10T12:21:12
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PO_3213689099681941643213855
null
null
null
[ "alex_mp_test_agm002358580" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10861378848971154328207783659015232762104112912165857039402269629541629325635949026328297074413025932133042796095324229782616150842834618129033642412061012
CO_1086137884897115432820778
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
AgBr6Cs2Na
AgBr6Cs2Na
A6B2CD
[ 55, 55, 11, 47, 35, 35, 35, 35, 35, 35 ]
[ "Ag", "Br", "Cs", "Na" ]
[ 0.1, 0.6, 0.2, 0.1 ]
4
10
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[ [ 4.586042519243278, -1.6214086936600793, 0.013022094303022811 ], [ 2.296788635820628, 1.621408693660079, -3.969473205050323 ], [ 4.593577271641255, 3.2428173873201596, -1.0064704625278864e-10 ], [ 0, 0, 0 ], [ 5.7907513807120425, 1.5469735822023143, -2.0690413011855795 ], [ 3.396403162570468, 4.938661192438004, 2.0690413009842854 ], [ 2.20872936899385, 1.559243560063413, -3.961290501545697e-8 ], [ 4.674101786070056, -1.5592435600634131, -3.956451071134395 ], [ 1.100741715840724, -1.5592435600634125, -6.024043593461461 ], [ 3.477766051004575, -4.926391214576904, -1.8888586278318475 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "374906", "alex_mp_id": "alex<agm004470490>", "alex_mp_split": "test", "chemical_system": "Ag-Br-Cs-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003185116283021, "hhi_score": 5781.8086907065335, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.17497444152832, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "2069769549029891796289341161858257700816089788484008900898572702018326806801840767531905546832815718899431528580920423935910636759205726531501705521036979", "id": "MD_2069769549029891796289341"}
MD_2069769549029891796289341
2025-07-10T12:21:10
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PO_1138276336738894738627874
null
null
null
[ "alex_mp_test_agm004470490" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10862095814252394670444330570959285278322535016712769975863804800016627278441189737871315422322841941618811529897857759496042961051005247403084613637262092
CO_1086209581425239467044433
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
H12Mg4Rh4
H3MgRh
A3BC
[ 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 45, 45, 45, 45 ]
[ "H", "Mg", "Rh" ]
[ 0.6, 0.2, 0.2 ]
3
20
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1
VASP
PBE
null
null
null
null
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null
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{"alex_mp_file_key": "397823", "alex_mp_id": "alex<agm003068191>", "alex_mp_split": "test", "chemical_system": "H-Mg-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 2.247975287022711e-07, "hhi_score": 6567.040456566086, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 107.40586853027344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pnma", "hash": "8748771567326832606493313036401894261676564857473552342694121960904356666130976075779010858429538535736701616746432702480215372971695763757828676446211636", "id": "MD_8748771567326832606493313"}
MD_8748771567326832606493313
2025-07-10T12:21:11
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PO_2034620430861362540490421
null
null
null
[ "alex_mp_test_agm003068191" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10862790064741468259590525931390975718321571826982160059154683751216384847571739039803246427140021469558644024160211166666982966243982611678973384008680981
CO_1086279006474146825959052
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
InSc2Sm
InSc2Sm
A2BC
[ 62, 21, 21, 49 ]
[ "In", "Sc", "Sm" ]
[ 0.25, 0.5, 0.25 ]
3
4
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[ [ 2.326963855, 2.34660675, 2.3466067500000003 ], [ -1.4368822226225367e-16, 2.34660675, 1.4368822226225367e-16 ], [ 0, 0, 2.34660675 ], [ 2.326963855, 0, 1.4248544183786677e-16 ] ]
[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "272910", "alex_mp_id": "alex<agm001222989>", "alex_mp_split": "test", "chemical_system": "In-Sc-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0137186904582601, "hhi_score": 3098.808058211209, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.96586990356445, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "8048435178637844294733560708601701356532970828979926233176984936019947365513559686824465265329600275529354021517600644604335761066518108917534870814907970", "id": "MD_8048435178637844294733560"}
MD_8048435178637844294733560
2025-07-10T12:21:11
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PO_5962814597460892401399577
null
null
null
[ "alex_mp_test_agm001222989" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
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CO_1087399622610467580000309
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Hg2Na5Sr4
Hg2Na5Sr4
A5B4C2
[ 11, 11, 11, 11, 11, 38, 38, 38, 38, 80, 80 ]
[ "Hg", "Na", "Sr" ]
[ 0.18181818181818182, 0.45454545454545453, 0.36363636363636365 ]
3
11
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[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
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{"alex_mp_file_key": "186883", "alex_mp_id": "alex<agm003367832>", "alex_mp_split": "test", "chemical_system": "Hg-Na-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": -4.987843468358484e-07, "hhi_score": 2714.6877544267822, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.40015983581543, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "8271049745296383508639244032112586752597736429012331141170969455650225237650243121094062304164540306241097207749071197622557127420813492624408092556158627", "id": "MD_8271049745296383508639244"}
MD_8271049745296383508639244
2025-07-10T12:21:09
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PO_1069436184047235042577885
null
null
null
[ "alex_mp_test_agm003367832" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:04
10874561686523863574366011398121015405565811664842365357290132429555004081344582777954130815344562235090280782413070948208991444802073831536754242378190744
CO_1087456168652386357436601
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
BiHg6Na8
BiHg6Na8
A8B6C
[ 11, 11, 11, 11, 11, 11, 11, 11, 80, 80, 80, 80, 80, 80, 83 ]
[ "Bi", "Hg", "Na" ]
[ 0.06666666666666667, 0.4, 0.5333333333333333 ]
3
15
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1
VASP
PBE
null
null
null
null
null
null
null
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{"alex_mp_file_key": "220682", "alex_mp_id": "alex<agm003698248>", "alex_mp_split": "test", "chemical_system": "Bi-Hg-Na", "dft_bulk_modulus": NaN, "dft_mag_density": -2.863331436472664e-07, "hhi_score": 3180.088243068564, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.644027709960938, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "10365459758676706840076864257519374409141382346080578117566693367609740741732851516751720954524390246541118953622265755401450437876562912076261898408940654", "id": "MD_1036545975867670684007686"}
MD_1036545975867670684007686
2025-07-10T12:21:12
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PO_1309209710580197576895724
null
null
null
[ "alex_mp_test_agm003698248" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10874714529966405665500275303889139308157310904271533837484491616760841622757725763175402945955429839692859730713895352050927116827703969213041620238092601
CO_1087471452996640566550027
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CrFe2Mn
CrFe2Mn
A2BC
[ 25, 24, 26, 26 ]
[ "Cr", "Fe", "Mn" ]
[ 0.25, 0.5, 0.25 ]
3
4
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1
VASP
PBE
null
null
null
null
null
null
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null
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null
null
{"alex_mp_file_key": "411223", "alex_mp_id": "alex<agm003176772>", "alex_mp_split": "test", "chemical_system": "Cr-Fe-Mn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0478587572023286, "hhi_score": 2142.6658569665306, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 215.14971923828125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "13333417046541660960124032858603338522068625742947249529028518387911442028219065268912485489350051567475634169753442966741270119937891283485788685993391246", "id": "MD_1333341704654166096012403"}
MD_1333341704654166096012403
2025-07-10T12:21:13
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PO_1517621408059989752483466
null
null
null
[ "alex_mp_test_agm003176772" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10881572653056685767676238162339935128025942433640255770388320658935743760333323092262635476905227919713404556023169630002070283445875365349530209622266737
CO_1088157265305668576767623
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Dy3Nd2Tb6Zr
Dy3Nd2Tb6Zr
A6B3C2D
[ 65, 65, 65, 65, 65, 65, 60, 60, 66, 66, 66, 40 ]
[ "Dy", "Nd", "Tb", "Zr" ]
[ 0.25, 0.16666666666666666, 0.5, 0.08333333333333333 ]
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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": "477389", "alex_mp_id": "alex<agm004654996>", "alex_mp_split": "test", "chemical_system": "Dy-Nd-Tb-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001469498175792, "hhi_score": 3074.948923803856, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.168922424316406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11826654883653628264885037115840809383308285331013583574099074697333441429256939249771904252164513681511357791009185418091091570441370397429453422983797612", "id": "MD_1182665488365362826488503"}
MD_1182665488365362826488503
2025-07-10T12:21:12
2808804064512645345275711367298357041696409199885678511305159307074935251501227503893906989894205934338996736519234136165864995369345408552363701858643844
PO_2808804064512645345275711
null
null
null
[ "alex_mp_test_agm004654996" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10905993084144388969972841404370217374385582227480098283834391019358948808579783101395926123801157795961527685631079219472616411086830895929385006936428540
CO_1090599308414438896997284
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Au2Cs2I6
AuCsI3
A3BC
[ 55, 55, 79, 79, 53, 53, 53, 53, 53, 53 ]
[ "Au", "Cs", "I" ]
[ 0.2, 0.2, 0.6 ]
3
10
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1
VASP
PBE
null
null
null
null
null
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null
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{"alex_mp_file_key": "157529", "alex_mp_id": "alex<agm003082118>", "alex_mp_split": "test", "chemical_system": "Au-Cs-I", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 3971.1251113409226, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 6.298866748809815, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P1", "hash": "8630837601551273815610329482536608647217126239353783115441734058029827429819922080129622346748217340953857677091717992636253144467763578208825082179365421", "id": "MD_8630837601551273815610329"}
MD_8630837601551273815610329
2025-07-10T12:21:12
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PO_4367931999753510996930873
null
null
null
[ "alex_mp_test_agm003082118" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10929011555987772958299737566319845572163608533266232397173388498623652199411080937244917862750585369272529586504080311573847408382665049044925882536135128
CO_1092901155598777295829973
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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2025-07-10T08:28:36
[ [ 1, 1, 1 ] ]
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2025
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Ge4Ni8Zr2
Ge2Ni4Zr
A4B2C
[ 40, 40, 28, 28, 28, 28, 28, 28, 28, 28, 32, 32, 32, 32 ]
[ "Ge", "Ni", "Zr" ]
[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]
3
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1
VASP
PBE
null
null
null
null
null
null
null
null
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null
null
{"alex_mp_file_key": "46688", "alex_mp_id": "alex<agm003456024>", "alex_mp_split": "test", "chemical_system": "Ge-Ni-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": -8.590900491095072e-05, "hhi_score": 1836.2315543959653, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 171.3072052001953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4_2/mnm", "hash": "8099980617216052420835922815478570388161565310998087858560765551590959416437804325663733488290572410494657331673743875743076739353567266642567982869279124", "id": "MD_8099980617216052420835922"}
MD_8099980617216052420835922
2025-07-10T12:21:11
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PO_7151893172693548034566303
null
null
null
[ "alex_mp_test_agm003456024" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10930721847014599322971536655623170118453743083387462200929537415626928563757647890224601575432140954335614435543810973807277163408310362420721264301042233
CO_1093072184701459932297153
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
PrTb9Y2
PrTb9Y2
A9B2C
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 59, 39, 39 ]
[ "Pr", "Tb", "Y" ]
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1
VASP
PBE
null
null
null
null
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null
null
null
null
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{"alex_mp_file_key": "230638", "alex_mp_id": "alex<agm003536541>", "alex_mp_split": "test", "chemical_system": "Pr-Tb-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 4.991467678583362e-07, "hhi_score": 3049.1689905505714, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.30144119262695, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "2976627718000705087806701508711317257120218957356089939253950852914617440395440963183674884463985652723900507494433755970605020376694485016023882804092823", "id": "MD_2976627718000705087806701"}
MD_2976627718000705087806701
2025-07-10T12:21:12
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PO_9160324704180526473111767
null
null
null
[ "alex_mp_test_agm003536541" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10933804640700401535975594877630697158672462978039264588039269980764760418320188672057163355526879475398841185665630680247263589098586207770827972651674411
CO_1093380464070040153597559
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
In3Sm2Te6Tm
In3Sm2Te6Tm
A6B3C2D
[ 62, 62, 69, 49, 49, 49, 52, 52, 52, 52, 52, 52 ]
[ "In", "Sm", "Te", "Tm" ]
[ 0.25, 0.16666666666666666, 0.5, 0.08333333333333333 ]
4
12
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PBE
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null
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{"alex_mp_file_key": "528498", "alex_mp_id": "alex<agm004646286>", "alex_mp_split": "test", "chemical_system": "In-Sm-Te-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -8.477777037748651e-06, "hhi_score": 3732.509594920697, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 31.18476676940918, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9537604823935124496407220368350644916821654166956013554048666246593630823885858080579940837421055506322888147683546256762927078378366539814678158599987140", "id": "MD_9537604823935124496407220"}
MD_9537604823935124496407220
2025-07-10T12:21:12
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PO_7972338451069976579724960
null
null
null
[ "alex_mp_test_agm004646286" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
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CO_1095252085602340193948644
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
BiI6Rb3
BiI6Rb3
A6B3C
[ 37, 37, 37, 83, 53, 53, 53, 53, 53, 53 ]
[ "Bi", "I", "Rb" ]
[ 0.1, 0.6, 0.3 ]
3
10
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[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
null
null
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null
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null
{"alex_mp_file_key": "267824", "alex_mp_id": "alex<agm004479922>", "alex_mp_split": "test", "chemical_system": "Bi-I-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 5255.213340099714, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 5.232815742492676, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "5832762996051759861434396992996637288059369721832231955422284758820659198878767232712921603092047422256536344007946969858025805975186699212968062276342719", "id": "MD_5832762996051759861434396"}
MD_5832762996051759861434396
2025-07-10T12:21:12
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PO_9158110691874667151070216
null
null
null
[ "alex_mp_test_agm004479922" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
10956807088129116063032349513686216928345955038996840397277916601851439688495746028987265013138422678841951419888761912789951246421457713093017364825440861
CO_1095680708812911606303234
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
CdF4Pb
CdF4Pb
A4BC
[ 48, 82, 9, 9, 9, 9 ]
[ "Cd", "F", "Pb" ]
[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]
3
6
[ [ -1.7682584594773927, -3.478059739046334, -1.1937502584653394 ], [ -3.9017480092758956, 0, -1.1937502584653394 ], [ 0, 0, -6.97326644 ] ]
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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": "159793", "alex_mp_id": "alex<agm003734307>", "alex_mp_split": "test", "chemical_system": "Cd-F-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": 6.176635895539249e-06, "hhi_score": 1600.2966060460456, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 67.03752136230469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8095998869977558825367543005649243365327733220971524997473196641232709576971746095095225233908005303121272320674717775396516799208333028614689227820045288", "id": "MD_8095998869977558825367543"}
MD_8095998869977558825367543
2025-07-10T12:21:11
2274011437113145204875534110436205790740011653988726267508031182092904673678842033317212393374529051049327228534450205186255840889027564805182282937648464
PO_2274011437113145204875534
null
null
null
[ "alex_mp_test_agm003734307" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
10975383325269819477751764287670366074812154614149944635956084336378141169934821791066847942604568376536617271909667329147041290193566964627328311921853683
CO_1097538332526981947775176
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
H2Ti6Tl2
HTi3Tl
A3BC
[ 22, 22, 22, 22, 22, 22, 81, 81, 1, 1 ]
[ "H", "Ti", "Tl" ]
[ 0.2, 0.6, 0.2 ]
3
10
[ [ 4.89764995, 0, 2.998945667305847e-16 ], [ -0.09442189570049331, 5.368763362466738, 3.2879278136042905e-16 ], [ 0, 0, 5.76638718 ] ]
[ [ 3.6769869238242263, 0.7428614518663448, 5.763245363944977 ], [ 1.12624113047528, 4.625901910600393, 0.0031418160550233574 ], [ 3.6769869238242263, 0.7428614518663448, 2.8863354060550233 ], [ 1.12624113047528, 4.625901910600393, 2.8800517739449774 ], [ 1.1657970083902778, 1.8790770017003116, 1.4415967950000002 ], [ 3.6374310459092287, 3.4896863607664264, 4.324790385 ], [ 3.6270806684840777, 3.4506259229228, 1.4415967950000004 ], [ 1.1761473858154288, 1.9181374395439383, 4.324790385 ], [ 2.2660039560664575, 0.3369166911239665, 1.4415967950000002 ], [ 2.537224098233049, 5.031846671342771, 4.324790385 ] ]
[ true, true, true ]
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1
VASP
PBE
null
null
null
null
null
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{"alex_mp_file_key": "371877", "alex_mp_id": "alex<agm003080481>", "alex_mp_split": "test", "chemical_system": "H-Ti-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0042484684778293, "hhi_score": 4477.940671461328, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 103.5363540649414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "7027184950025880414517888603062682387774856557778937817884663714081963794649675143438453656670459958511360647062209364185700082335669729733959099372334027", "id": "MD_7027184950025880414517888"}
MD_7027184950025880414517888
2025-07-10T12:21:10
3339091721146478205308070917281460637509834549779355452106652102649555115393555519967963051702057095190661742237923631383378399917305721108453181942922862
PO_3339091721146478205308070
null
null
null
[ "alex_mp_test_agm003080481" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:05
10978055054074284947140853062964301833066168153189329366003405469673170098734811755190238404795851277059853804497942257533480476276674756002394552256236977
CO_1097805505407428494714085
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Fe2Se2
FeSe
AB
[ 26, 26, 34, 34 ]
[ "Fe", "Se" ]
[ 0.5, 0.5 ]
2
4
[ [ -1.8438822750000003, -3.1936977834756886, -4.5162090521665795e-16 ], [ -1.8438822749999995, 3.1936977834756886, 2.2581045260832898e-16 ], [ 0, 0, -7.06207892 ] ]
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1
VASP
PBE
null
null
null
null
null
null
null
null
null
null
null
{"alex_mp_file_key": "50679", "alex_mp_id": "alex<agm002065073>", "alex_mp_split": "test", "chemical_system": "Fe-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0610041232966879, "hhi_score": 1692.867475242016, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 25.526371002197266, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "4561668810185508434250352612061240314567262434455785634566175740781886507480323289410951934456087299537690054996676755075310219894709989251620565300658078", "id": "MD_4561668810185508434250352"}
MD_4561668810185508434250352
2025-07-10T12:21:13
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PO_6795161011810593009059865
null
null
null
[ "alex_mp_test_agm002065073" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
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CO_1098652422162151391397005
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
InLi2Se4Si
InLi2Se4Si
A4B2CD
[ 3, 3, 49, 14, 34, 34, 34, 34 ]
[ "In", "Li", "Se", "Si" ]
[ 0.125, 0.25, 0.5, 0.125 ]
4
8
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1
VASP
PBE
null
null
null
null
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null
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null
null
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{"alex_mp_file_key": "290354", "alex_mp_id": "alex<agm002218480>", "alex_mp_split": "test", "chemical_system": "In-Li-Se-Si", "dft_bulk_modulus": NaN, "dft_mag_density": 3.074580634287902e-07, "hhi_score": 1938.3674812298527, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.768497467041016, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fmm2", "hash": "2245002199548373064496724388426624835434687304318030276089911974856248671014721266795352296473126088554998544544029503806518197827777067601870629491326261", "id": "MD_2245002199548373064496724"}
MD_2245002199548373064496724
2025-07-10T12:21:13
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PO_1292441438987359935850253
null
null
null
[ "alex_mp_test_agm002218480" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
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CO_1100046205949731082529643
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
AlCu6Ho12
AlCu6Ho12
A12B6C
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 13, 29, 29, 29, 29, 29, 29 ]
[ "Al", "Cu", "Ho" ]
[ 0.05263157894736842, 0.3157894736842105, 0.631578947368421 ]
3
19
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PBE
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null
null
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{"alex_mp_file_key": "21185", "alex_mp_id": "alex<agm003694230>", "alex_mp_split": "test", "chemical_system": "Al-Cu-Ho", "dft_bulk_modulus": NaN, "dft_mag_density": 1.3724967850096487e-05, "hhi_score": 2820.7435448823203, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.06532287597656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Im-3", "hash": "1945365252378315660272761991580292376356079600350498789280135333968298404618586411487173085995039600972414981072333652798493598265695074603231487376284249", "id": "MD_1945365252378315660272761"}
MD_1945365252378315660272761
2025-07-10T12:21:13
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PO_1140888527394747064424812
null
null
null
[ "alex_mp_test_agm003694230" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:08
11006029058063114942171861246276637681921855128694371951252459453943506678099319053878786078148709236723829696259342123540781130110594474601513548382758688
CO_1100602905806311494217186
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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
Nb2Pt2Rb4S8
NbPtRb2S4
A4B2CD
[ 37, 37, 37, 37, 41, 41, 78, 78, 16, 16, 16, 16, 16, 16, 16, 16 ]
[ "Nb", "Pt", "Rb", "S" ]
[ 0.125, 0.125, 0.25, 0.5 ]
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1
VASP
PBE
null
null
null
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{"alex_mp_file_key": "464346", "alex_mp_id": "alex<agm004768700>", "alex_mp_split": "test", "chemical_system": "Nb-Pt-Rb-S", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0041545924114161, "hhi_score": 6380.796326233812, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 14.871018409729004, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fddd", "hash": "10246607980295463831923281099507813707979777619703350484303451501178013661456683179901732842746658585839208745398952865515987017192613894490424472395007029", "id": "MD_1024660798029546383192328"}
MD_1024660798029546383192328
2025-07-10T12:21:12
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PO_8130345773098322645952101
null
null
null
[ "alex_mp_test_agm004768700" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
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CO_1100719073131927428978690
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
null
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DS_5rjlk0wubpsf_0
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
Dy6FeTl2
Dy6FeTl2
A6B2C
[ 66, 66, 66, 66, 66, 66, 81, 81, 26 ]
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PBE
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{"alex_mp_file_key": "468557", "alex_mp_id": "alex<agm002337002>", "alex_mp_split": "test", "chemical_system": "Dy-Fe-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0014381296748329, "hhi_score": 3999.4578398784784, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.36489868164063, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-62m", "hash": "12584490466617763586832588789048216969171765454430927907086348839322207582224182589642750682054969615233427400431217507752941086397815690937611110780725483", "id": "MD_1258449046661776358683258"}
MD_1258449046661776358683258
2025-07-10T12:21:12
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PO_1686799196375736123431133
null
null
null
[ "alex_mp_test_agm002337002" ]
[ "DS_5rjlk0wubpsf_0" ]
2025-07-10T12:21:07
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CO_1101291554175383560526343
Alex_MP-20_test
[ "Claudio Zeni", "Robert Pinsler", "Daniel Zügner", "Andrew Fowler", "Matthew Horton", "Xiang Fu", "Zilong Wang", "Aliaksandra Shysheya", "Jonathan Crabbé", "Shoko Ueda", "Roberto Sordillo", "Lixin Sun", "Jake Smith", "Bichlien Nguyen", "Hannes Schulz", "Sarah Lewis", "Chin-Wei Huang", "Ziheng Lu", "Yichi Zhou", "Han Yang", "Hongxia Hao", "Jielan Li", "Chunlei Yang", "Wenjie Li", "Ryota Tomioka", "Tian Xie" ]
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
[ "Ag", "Al", "As", "Au", "B", "Ba", "Be", "Bi", "Br", "C", "Ca", "Cd", "Ce", "Cl", "Co", "Cr", "Cs", "Cu", "Dy", "Er", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I", "In", "Ir", "K", "La", "Li", "Lu", "Mg", "Mn", "Mo", "N", "Na", "Nb", "Nd", "Ni", "O", "Os", "P", "Pb", "Pd", "Pr", "Pt", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta", "Tb", "Te", "Ti", "Tl", "Tm", "V", "W", "Y", "Yb", "Zn", "Zr" ]
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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