Datasets:
Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cl2Pr4PtS
|
Cl2Pr4PtS
|
A4B2CD
|
[
59,
59,
59,
59,
78,
16,
17,
17
] |
[
"Cl",
"Pr",
"Pt",
"S"
] |
[
0.25,
0.5,
0.125,
0.125
] | 4 | 8 |
[
[
4.10159444,
0,
2.5115022511732906e-16
],
[
-4.2858059388226328e-16,
6.999252260825861,
-2.365593662356289
],
[
0,
0,
7.43475906
]
] |
[
[
-1.1363433010059657e-16,
1.8557894436128557,
5.1482265133712275
],
[
-3.149462637816667e-16,
5.143462817213005,
-0.07906111572751669
],
[
2.0507972199999998,
5.367202804780675,
3.9580829666561
],
[
2.05079722,
1.6320494560451857,
1.1110824309876115
],
[
2.05079722,
3.4996261304129304,
-1.1827968311781443
],
[
0,
0,
0
],
[
-2.1429029694113164e-16,
3.4996261304129304,
2.534582698821856
],
[
2.05079722,
0,
3.71737953
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8977848327596388072907772374281344767057107489932444746015261333249048778508627745446811592380005142928050410502868812754909930374928789742545486369131159
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "455946", "alex_mp_id": "alex<agm004814416>", "alex_mp_split": "test", "chemical_system": "Cl-Pr-Pt-S", "dft_bulk_modulus": NaN, "dft_mag_density": -5.62224782940681e-09, "hhi_score": 4248.583543696215, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 68.97825622558594, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "6127974945958292961856322877512051595568914937398390490915908485138348819337949270461507378191816100608697743240986253463184563191226313343629768285142887", "id": "MD_6127974945958292961856322"}
|
MD_6127974945958292961856322
| 2025-07-10T12:21:12 |
12272043033833413620490681125118578454986341902616097818285800410363567580560757096463365191642205869486568163082754086498340986503410671994285745895540741
|
PO_1227204303383341362049068
| null | null | null |
[
"alex_mp_test_agm004814416"
] |
[
"DS_5rjlk0wubpsf_0"
] | 2025-07-10T12:21:08 |
10003428876262122305696942659015239830954543444616844066653110639535699458500962981103136411287592390592596442020130324455795040782292810468045882465961363
|
CO_1000342887626212230569694
|
Alex_MP-20_test
|
[
"Claudio Zeni",
"Robert Pinsler",
"Daniel Zügner",
"Andrew Fowler",
"Matthew Horton",
"Xiang Fu",
"Zilong Wang",
"Aliaksandra Shysheya",
"Jonathan Crabbé",
"Shoko Ueda",
"Roberto Sordillo",
"Lixin Sun",
"Jake Smith",
"Bichlien Nguyen",
"Hannes Schulz",
"Sarah Lewis",
"Chin-Wei Huang",
"Ziheng Lu",
"Yichi Zhou",
"Han Yang",
"Hongxia Hao",
"Jielan Li",
"Chunlei Yang",
"Wenjie Li",
"Ryota Tomioka",
"Tian Xie"
] |
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
|
[
"Ag",
"Al",
"As",
"Au",
"B",
"Ba",
"Be",
"Bi",
"Br",
"C",
"Ca",
"Cd",
"Ce",
"Cl",
"Co",
"Cr",
"Cs",
"Cu",
"Dy",
"Er",
"Eu",
"F",
"Fe",
"Ga",
"Gd",
"Ge",
"H",
"Hf",
"Hg",
"Ho",
"I",
"In",
"Ir",
"K",
"La",
"Li",
"Lu",
"Mg",
"Mn",
"Mo",
"N",
"Na",
"Nb",
"Nd",
"Ni",
"O",
"Os",
"P",
"Pb",
"Pd",
"Pr",
"Pt",
"Rb",
"Re",
"Rh",
"Ru",
"S",
"Sb",
"Sc",
"Se",
"Si",
"Sm",
"Sn",
"Sr",
"Ta",
"Tb",
"Te",
"Ti",
"Tl",
"Tm",
"V",
"W",
"Y",
"Yb",
"Zn",
"Zr"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
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
] |
[
1,
1,
1
] | 3 |
4832986497712796870933735134546645374159607599363576347656879655868152094642465172049769031881490271366832261445981058390876353034424923267986460170476627
| 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 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Cu2LiMg
|
Cu2LiMg
|
A2BC
|
[
3,
12,
29,
29
] |
[
"Cu",
"Li",
"Mg"
] |
[
0.5,
0.25,
0.25
] | 3 | 4 |
[
[
2.744842800498433,
0,
-0.8246196366403606
],
[
0.4301242131330693,
-4.224466966353569,
1.4317186946316458
],
[
-2.744842800498433,
0,
-4.15595515335964
]
] |
[
[
-1.1286830087596436,
-1.9132985178388533,
-3.756953259704021
],
[
-0.3920023717584884,
-3.3518579859226905,
-1.3048257425064922
],
[
0.36997088826225516,
-4.152962962566354,
1.2314913748583112
],
[
0.8536036248393332,
-1.143047949556025,
-2.139255397748505
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4599750040082111126416259850346723723209717417768265356142746661639169000621987889950438976603396870740808047365308263456435214941203152987575566559970966
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "827", "alex_mp_id": "alex<agm003177546>", "alex_mp_split": "test", "chemical_system": "Cu-Li-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -1.7315344561061062e-08, "hhi_score": 1464.8580883931843, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 64.7292709350586, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cm", "hash": "12769615527485251971285866150101600204979247412531874999490090677279400974610984745531081590899546584429560701802159116978099099423297652612583062054418606", "id": "MD_1276961552748525197128586"}
|
MD_1276961552748525197128586
| 2025-07-10T12:21:10 |
11291245772409240506026493681076578454375850753921201529852108152145502685696901149918051492338261288567619207268208141269564698307990291524762585768522625
|
PO_1129124577240924050602649
| null | null | null |
[
"alex_mp_test_agm003177546"
] |
[
"DS_5rjlk0wubpsf_0"
] | 2025-07-10T12:21:04 |
10034065733999049584828892829861512746318015364473880380502951169429517009832242054729033763430995019139726244400150634965601766398498897419859660185200090
|
CO_1003406573399904958482889
|
Alex_MP-20_test
|
[
"Claudio Zeni",
"Robert Pinsler",
"Daniel Zügner",
"Andrew Fowler",
"Matthew Horton",
"Xiang Fu",
"Zilong Wang",
"Aliaksandra Shysheya",
"Jonathan Crabbé",
"Shoko Ueda",
"Roberto Sordillo",
"Lixin Sun",
"Jake Smith",
"Bichlien Nguyen",
"Hannes Schulz",
"Sarah Lewis",
"Chin-Wei Huang",
"Ziheng Lu",
"Yichi Zhou",
"Han Yang",
"Hongxia Hao",
"Jielan Li",
"Chunlei Yang",
"Wenjie Li",
"Ryota Tomioka",
"Tian Xie"
] |
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
|
[
"Ag",
"Al",
"As",
"Au",
"B",
"Ba",
"Be",
"Bi",
"Br",
"C",
"Ca",
"Cd",
"Ce",
"Cl",
"Co",
"Cr",
"Cs",
"Cu",
"Dy",
"Er",
"Eu",
"F",
"Fe",
"Ga",
"Gd",
"Ge",
"H",
"Hf",
"Hg",
"Ho",
"I",
"In",
"Ir",
"K",
"La",
"Li",
"Lu",
"Mg",
"Mn",
"Mo",
"N",
"Na",
"Nb",
"Nd",
"Ni",
"O",
"Os",
"P",
"Pb",
"Pd",
"Pr",
"Pt",
"Rb",
"Re",
"Rh",
"Ru",
"S",
"Sb",
"Sc",
"Se",
"Si",
"Sm",
"Sn",
"Sr",
"Ta",
"Tb",
"Te",
"Ti",
"Tl",
"Tm",
"V",
"W",
"Y",
"Yb",
"Zn",
"Zr"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
CaIn2Pd3
|
CaIn2Pd3
|
A3B2C
|
[
20,
49,
49,
46,
46,
46
] |
[
"Ca",
"In",
"Pd"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] | 3 | 6 |
[
[
4.33888835,
0,
2.6568028648426206e-16
],
[
-3.078304039943033e-16,
5.0272520078217955,
2.902485300000001
],
[
3.078304039943033e-16,
-5.0272520078217955,
2.902485299999999
]
] |
[
[
0,
0,
0
],
[
4.33888835,
-1.6757506692739323,
2.9024853
],
[
4.33888835,
1.6757506692739317,
2.9024853000000004
],
[
2.169444175,
0,
2.9024853000000004
],
[
2.169444175,
2.5136260039108977,
1.4512426500000006
],
[
2.169444175,
-2.5136260039108977,
1.4512426499999997
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4095218500352078876860305826717916904312788975471159000555547061773645618794370564467980100914752869509981033776633784264311712149309976053263454570028163
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "72787", "alex_mp_id": "alex<agm002260383>", "alex_mp_split": "test", "chemical_system": "Ca-In-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -2.6061822586656192e-08, "hhi_score": 5218.344103474857, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 72.86813354492188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6/mmm", "hash": "573880789868496330627493314569318018931581843571397624435313415856825953500014254526928261525533289813356721085049238082609949731237298920654444312902336", "id": "MD_5738807898684963306274933"}
|
MD_5738807898684963306274933
| 2025-07-10T12:21:11 |
9705019509917933842223681101531552085163666813219566922817729917927886406870425572477391350616039254737070891022239373330938493815853030586100146756734467
|
PO_9705019509917933842223681
| null | 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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
ErHo4Rh5
|
ErHo4Rh5
|
A5B4C
|
[
67,
67,
67,
67,
68,
45,
45,
45,
45,
45
] |
[
"Er",
"Ho",
"Rh"
] |
[
0.1,
0.4,
0.5
] | 3 | 10 |
[
[
3.41499706,
0,
2.0910826093133109e-16
],
[
-2.0910826093133109e-16,
3.41499706,
2.0910826093133109e-16
],
[
0,
0,
17.06974016
]
] |
[
[
0,
0,
3.4065332782692987
],
[
0,
0,
6.825164905574399
],
[
0,
0,
10.2445752544256
],
[
0,
0,
13.6632068817307
],
[
0,
0,
0
],
[
1.70749853,
1.70749853,
1.69149602910992
],
[
1.70749853,
1.70749853,
5.114312473912647
],
[
1.70749853,
1.70749853,
8.53487008
],
[
1.70749853,
1.70749853,
11.955427686087354
],
[
1.70749853,
1.70749853,
15.378244130890078
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6365719256435424322863123529508449222011376014708911553018021032146107320328808554726307487578181964117637969994446802632776320036965325302829882440360670
| 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 |
5988727594304887987045536729212452729501984136876126231746869411934401630229018476846619923580041221909898482639235323877870953624726053808262958785264552
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Cs4Pb2Tl4
|
Cs2PbTl2
|
A2B2C
|
[
55,
55,
55,
55,
81,
81,
81,
81,
82,
82
] |
[
"Cs",
"Pb",
"Tl"
] |
[
0.4,
0.2,
0.4
] | 3 | 10 |
[
[
-2.937823323376142,
-7.1047334536356574,
-2.180163823384077
],
[
-7.688175552534066,
0,
-2.180163823384077
],
[
0,
0,
-8.67889981
]
] |
[
[
-3.6991236485860166,
-1.8812620159515134,
-7.078583370448721
],
[
-7.473984884415749,
-4.405201950279299,
-10.300093991319436
],
[
-6.926875227324191,
-5.223471437684145,
-5.9606440863194345
],
[
-3.1520139914944614,
-2.6995315033563583,
-2.7391334654487216
],
[
-4.298714221493802,
-6.683080382729932,
-3.014677319072298
],
[
-2.807451125769666,
-5.685995127207919,
-5.685100232695857
],
[
-6.327284654416406,
-0.42165307090572535,
-10.024550137695858
],
[
-7.818547750140542,
-1.418738326427737,
-7.354127224072299
],
[
-3.894357811003553,
-5.67411899686149,
-8.68933868088408
],
[
-6.731641064906655,
-1.430614456774166,
-4.349888775884079
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13011158301082502110558077194035167295504677032935749020684902186885701848357139805937257470742754125410586910697397935595133939579888793516429083086233329
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "197606", "alex_mp_id": "alex<agm003392340>", "alex_mp_split": "test", "chemical_system": "Cs-Pb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 2.086222069869767e-07, "hhi_score": 5244.86993926415, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 13.511102676391602, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "10747161313535263818040044920794577619932545208966565762647922875294150332276517856328433090657599130038136420707180743096123223568748210939255910653510492", "id": "MD_1074716131353526381804004"}
|
MD_1074716131353526381804004
| 2025-07-10T12:21:09 |
8375984696825043539480203589917942182245139071327287474433519978988900755622709331212132099849839184241264126127380691337730508299140828401652883582703605
|
PO_8375984696825043539480203
| null | 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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Al2Ni4Zr2
|
AlNi2Zr
|
A2BC
|
[
40,
40,
13,
13,
28,
28,
28,
28
] |
[
"Al",
"Ni",
"Zr"
] |
[
0.25,
0.5,
0.25
] | 3 | 8 |
[
[
-2.0465504200000004,
-3.544729307691425,
-5.012602842293343e-16
],
[
-2.0465504199999995,
3.544729307691425,
2.5063014211466715e-16
],
[
0,
0,
-8.09226452
]
] |
[
[
-2.04655042,
-1.1815764358971421,
-2.0230661300000006
],
[
-2.04655042,
1.1815764358971417,
-6.06919839
],
[
0,
0,
0
],
[
0,
0,
-4.04613226
],
[
-2.04655042,
-1.1815764358971421,
-7.411949945792376
],
[
-2.04655042,
1.1815764358971417,
-0.6803145742076249
],
[
-2.04655042,
1.1815764358971417,
-3.365817685792375
],
[
-2.04655042,
-1.1815764358971421,
-4.726446834207626
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
708905954496366774084546640792192043277873388434686894741200067695056749743275656625210337812183840239924012464010179286989481372787640904896679030334525
| 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 |
3837270162660712258148739462616557180085903170317779105762629533184245045956694852759841471150715681772825790841070071693538227076901432247799655450144981
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Au2Sn4Sr2
|
AuSn2Sr
|
A2BC
|
[
38,
38,
50,
50,
50,
50,
79,
79
] |
[
"Au",
"Sn",
"Sr"
] |
[
0.25,
0.5,
0.25
] | 3 | 8 |
[
[
4.553676036059165,
0,
-0.9913278298242076
],
[
-2.9231925065539695e-16,
4.77393565,
2.9231925065539695e-16
],
[
0,
0,
10.4624919
]
] |
[
[
0.48842628981897784,
3.5804517375000002,
7.355473897055575
],
[
4.065249746240187,
1.1934839125,
2.115690173120217
],
[
3.421231950908047,
3.5804517375000002,
9.66738159142563
],
[
1.1324440851511175,
1.1934839125,
-0.19621752124983718
],
[
2.1233359667655667,
3.5804517375000002,
3.959076757777999
],
[
2.430340069293598,
1.1934839125,
5.512087312397794
],
[
1.509809813854681,
3.5804517375000002,
1.3330529071320298
],
[
3.0438662222044837,
1.1934839125,
8.138111163043762
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6292379453918013458787678275168783274413733079837250100695958418456322870596590699786710515250314498529856376469263805035631052626056709364164433152115086
| 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 |
8315162026970411998457792024798154147886044837324567941874547883816690722668977827984825829938961694576058532717359099078384781664703524049196940579419331
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Ba2CuGa7
|
Ba2CuGa7
|
A7B2C
|
[
56,
56,
31,
31,
31,
31,
31,
31,
31,
29
] |
[
"Ba",
"Cu",
"Ga"
] |
[
0.2,
0.1,
0.7
] | 3 | 10 |
[
[
4.54789648,
0,
2.7847834335427576e-16
],
[
-2.7847834335427576e-16,
4.54789648,
2.7847834335427576e-16
],
[
0,
0,
10.9695242
]
] |
[
[
2.27394824,
0,
8.246643892560824
],
[
-1.3923917167713788e-16,
2.27394824,
2.7228803074391763
],
[
-1.3923917167713788e-16,
2.27394824,
9.643361268240918
],
[
2.27394824,
0,
4.022314018970603
],
[
2.27394824,
0,
1.3261629317590822
],
[
-1.3923917167713788e-16,
2.27394824,
6.947210181029399
],
[
0,
0,
5.4847621
],
[
0,
0,
0
],
[
2.27394824,
2.27394824,
5.4847621
],
[
2.27394824,
2.27394824,
2.7847834335427576e-16
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12075848722784301823684301007320434995003618503378587332019073501354870685018426182731186226862643690392791738924700977208785959386847354196225706860599758
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "2017", "alex_mp_id": "alex<agm003510657>", "alex_mp_split": "test", "chemical_system": "Ba-Cu-Ga", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001510661857349, "hhi_score": 2002.199184035069, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.8111457824707, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-4m2", "hash": "12753935582890467234441357846655377946540482889570025632612096758794165296606191137895800710688485825832170324308236276888091131708090255205898328030547525", "id": "MD_1275393558289046723444135"}
|
MD_1275393558289046723444135
| 2025-07-10T12:21:13 |
2483417186281767192081289461218129869686579256879295231958898218695358805250817174602435547105449478162812761259842992712215206780539023047222424387454011
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Au2CdRh
|
Au2CdRh
|
A2BC
|
[
48,
45,
79,
79
] |
[
"Au",
"Cd",
"Rh"
] |
[
0.5,
0.25,
0.25
] | 3 | 4 |
[
[
0.8622467274701163,
-3.724162803763854,
1.8155138587206066
],
[
3.8226768118651067,
0,
-1.8155138587206066
],
[
-0.8622467274701163,
3.724162803763854,
3.116684401279393
]
] |
[
[
1.4802150421974951,
1.862081401881927,
3.116684401279393
],
[
1.1712308848338056,
-0.9310407009409636,
2.46609913
],
[
0,
0,
0
],
[
2.6514459270313004,
0.9310407009409636,
0.6505852712793934
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12093367897041617158615773850782912651037239992314560713467809215222014028144670937428941293128422743043341837995654311096971892709887417713921775288770257
| 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 |
7425063735780526999352837542759066195600312696032460376428244039859991143354593306015000094959433925053007867249981433154279843724697821803248628057367209
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
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 |
[
[
-2.0699803658340485,
-4.046718009634844,
-1.3575453981201846
],
[
-4.545409262590273,
0,
-1.3575453981201846
],
[
0,
0,
-8.28836919
]
] |
[
[
-3.307694814212161,
-2.023359004817422,
-5.501729993120184
],
[
0,
0,
0
],
[
-2.510471100857621,
-1.5356871155188623,
-8.17103884215015
],
[
-5.79152124257117,
-3.5427472351432385,
-5.473612907713362
],
[
-0.823868385853153,
-0.5039707744916058,
-5.529847078527007
],
[
-4.104918527566701,
-2.5110308941159816,
-2.8324211440902203
],
[
-4.991348322366381,
-3.0532712784888036,
-8.152796455721237
],
[
-1.6240413060579404,
-0.9934467311460408,
-2.8506635305191335
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
661580988076114913310201539251616717637592903295628887603639689291893924910224353915028459128251760679400035973682364715140672953292795831201906643295070
| 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 |
3127922854195299142185631744848021677001815374087364025292365985591171445435580186865684182307888689408553194353946072989092750394726622172938091407947352
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Li2Rh4Zr4
|
LiRh2Zr2
|
A2B2C
|
[
3,
3,
40,
40,
40,
40,
45,
45,
45,
45
] |
[
"Li",
"Rh",
"Zr"
] |
[
0.2,
0.4,
0.4
] | 3 | 10 |
[
[
3.1983475,
0,
1.9584230142179697e-16
],
[
-4.689055150307177e-16,
7.6578082,
4.689055150307177e-16
],
[
0,
0,
7.6578082
]
] |
[
[
0,
0,
0
],
[
-2.3445275751535887e-16,
3.8289041,
3.8289041000000004
],
[
1.5991737499999998,
5.034181541902072,
1.2052774419020724
],
[
1.5991737499999996,
6.452530758097928,
5.034181541902073
],
[
1.5991737499999998,
2.623626658097928,
6.452530758097928
],
[
1.59917375,
1.205277441902072,
2.623626658097928
],
[
-4.0337490020060066e-16,
6.5876120442473045,
2.758707944247304
],
[
-2.9998337234547593e-16,
4.899100255752695,
6.5876120442473045
],
[
-6.553061483011708e-17,
1.070196155752696,
4.899100255752695
],
[
-1.689221426852418e-16,
2.7587079442473037,
1.0701961557526962
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11993735659160314346245179583054855530965083029531134224431197716164099389752460348713849303615814788423554971197448807242397085331626516830657703975004284
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "180413", "alex_mp_id": "alex<agm002991933>", "alex_mp_split": "test", "chemical_system": "Li-Rh-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001729015713049, "hhi_score": 5440.296052631578, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 127.96520233154295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "1888319548995519312266071010801694755540933688444060898116927711582736944926197818441685106716917577010442523494222373397547506191175636159684386691001884", "id": "MD_1888319548995519312266071"}
|
MD_1888319548995519312266071
| 2025-07-10T12:21:12 |
1367623293543487123561800545353132110021749828477255893356377134364427800356692275286804266982717170744582613401505652071542695659778133468840654955188852
|
PO_1367623293543487123561800
| null | 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 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Ce2Li2S8Tb2
|
CeLiS4Tb
|
A4BCD
|
[
3,
3,
65,
65,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
"Ce",
"Li",
"S",
"Tb"
] |
[
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
0.14285714285714285
] | 4 | 14 |
[
[
6.879162360652613,
0,
3.906942667114114
],
[
2.366290872421992,
6.617071684883342,
3.843270826707133
],
[
0,
0,
8.00972539
]
] |
[
[
4.6346245057394135,
0.7694192658384136,
7.859020194830343
],
[
4.610828727335192,
5.847652419044929,
7.900918688990903
],
[
4.622726616537302,
3.308535842441671,
3.8751067469106237
],
[
1.183145436210996,
3.308535842441671,
1.9216354133535665
],
[
1.183145436210996,
3.308535842441671,
5.926498108353567
],
[
0,
0,
0
],
[
5.82772213091275,
1.6948629943004263,
5.758269484138122
],
[
2.306452404351732,
1.8146402631364211,
3.9486316914650623
],
[
6.9390008287228735,
4.802431421746921,
11.811307192356185
],
[
3.4177311021618557,
4.922208690582916,
10.001669399683125
],
[
2.1732178228854653,
1.6895961360928435,
7.922496741201306
],
[
5.840901914722343,
1.6895961360928435,
10.005516550394146
],
[
3.404551318352263,
4.927475548790499,
5.7544223334271
],
[
7.07223541018914,
4.927475548790499,
7.837442142619941
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10333112864641122714314634761356158666902599610683960810874462101004613277791646074531926533691601317170591838601014963448998797417386020396793415716745520
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "494102", "alex_mp_id": "alex<agm005063158>", "alex_mp_split": "test", "chemical_system": "Ce-Li-S-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -4.772327315385013e-07, "hhi_score": 2497.3160379221417, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 46.836181640625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imma", "hash": "5653444185756378620164064511278089757659635559682692370612332890099626538554123900654678267159298601966162114190761189197057358232290468449694685539702506", "id": "MD_5653444185756378620164064"}
|
MD_5653444185756378620164064
| 2025-07-10T12:21:11 |
3132316492369800203726259040181103980161641798887600659893207123134090978040074821703618608039154486280237143160820936495216374361944154588136461160791237
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
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 | 12 |
[
[
3.9972038390452114,
-6.348481192585442,
1.1155926096484088
],
[
-7.50205651694846,
0,
1.1155926096484088
],
[
0,
0,
-8.64519337
]
] |
[
[
-2.9820311743666723,
-0.41111818279485696,
-1.1194208474435023
],
[
-1.0605805471237895,
-1.9210723746212814,
-6.310959596116483
],
[
-0.5228215035365753,
-5.937363009790586,
-5.2945873032596795
],
[
1.2409677780879702,
-2.742540256562631,
-1.1194208474435026
],
[
-2.4442721307794595,
-4.427408817964161,
-0.103048554586699
],
[
-4.745820455991219,
-3.6059409360228107,
-5.2945873032596795
],
[
0,
0,
0
],
[
0.16891515842839308,
-4.2349697199961716,
-7.529600760351591
],
[
-3.673767836331643,
-2.1135114725892703,
-7.529600760351591
],
[
2.1519762909393263,
-5.329772856350151,
-3.207004075351591
],
[
-5.656828968842576,
-1.0187083362352916,
-3.2070040753515907
],
[
-1.7524263389516241,
-3.174240596292721,
-3.207004075351591
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1845189577833215318722295225967640742684826769189094494565741804144967719643495475075340746831965723646835638082784637018879562604469482603698660841955350
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "489054", "alex_mp_id": "alex<agm004635000>", "alex_mp_split": "test", "chemical_system": "Cd-I-Ir-La", "dft_bulk_modulus": NaN, "dft_mag_density": 0.000161723225603, "hhi_score": 4708.118702630638, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.094942092895508, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9417742275753173723975607876219362793288496908758813520174242490482865179313675959677938904743703664659130996140002315409003876626727053150053495042095202", "id": "MD_9417742275753173723975607"}
|
MD_9417742275753173723975607
| 2025-07-10T12:21:11 |
9636033608415418210235411536916203113642039754676740452279880922132450880383458369849266396864499990065479043905216975312222395573653645459763659594812416
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Ag2Ho2Pb2
|
AgHoPb
|
ABC
|
[
67,
67,
47,
47,
82,
82
] |
[
"Ag",
"Ho",
"Pb"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | 3 | 6 |
[
[
-2.4092238400000006,
-4.1728980976861925,
-5.900896528170991e-16
],
[
-2.4092238399999997,
4.1728980976861925,
2.9504482640854953e-16
],
[
0,
0,
-7.499781
]
] |
[
[
0,
0,
-7.400138909633999
],
[
0,
0,
-3.6502484096339987
],
[
-2.40922384,
1.3909660325620643,
-5.009186227490999
],
[
-2.4092238400000006,
-1.3909660325620643,
-1.2592957274909997
],
[
-2.4092238400000006,
-1.3909660325620643,
-5.740894860975
],
[
-2.40922384,
1.3909660325620643,
-1.9910043609749992
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11157754681724583783996878783161434563631722763863474350755635910146693130906681231178138443960940604677018779697069776242996660704482421916393671839286327
| 1 |
VASP
|
PBE
| null | null | null | null | null | 0 |
unknown
| null | null | null | null |
{"alex_mp_file_key": "159493", "alex_mp_id": "mp-31449", "alex_mp_split": "test", "chemical_system": "Ag-Ho-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -1.6819978070732213e-05, "hhi_score": 2156.7972167914186, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.28163528442383, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3mc", "hash": "2180174186774343597969472388645995524175478176004057148988651124622905437645886918693192111196781463425634342540569887090030942654728836113592615492061824", "id": "MD_2180174186774343597969472"}
|
MD_2180174186774343597969472
| 2025-07-10T12:21:10 |
7468136689281603230331556258515080629614808163409892707111438660517548276753838611380643017451930367995691734676580060196765566515906454696214354340241444
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Ga2K3Sb4
|
Ga2K3Sb4
|
A4B3C2
|
[
19,
19,
19,
31,
31,
51,
51,
51,
51
] |
[
"Ga",
"K",
"Sb"
] |
[
0.2222222222222222,
0.3333333333333333,
0.4444444444444444
] | 3 | 9 |
[
[
4.61158473,
0,
2.8237812392956556e-16
],
[
-2.3057923625587287,
6.909315668771834,
-2.1340279054231552
],
[
0,
0,
9.61935789
]
] |
[
[
2.3057923654899124,
1.38655649370185,
6.13407711777398
],
[
0,
0,
0
],
[
1.9513587386737126e-9,
5.522759175069983,
1.3512528668028643
],
[
2.3057923891224834,
3.012930152280019,
2.5235187248415
],
[
-2.1681212259773556e-8,
3.896385516491815,
4.961811259735344
],
[
2.3057923890758474,
2.8809410805005307,
-0.33689487488353614
],
[
-2.1634576680136426e-8,
4.028374588271303,
7.8222248594603805
],
[
2.3057923437981613,
5.253115599942084,
4.2479284727065005
],
[
2.3643109463790766e-8,
1.6562000688297498,
3.237401511870345
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6883256447817707019280736712935757865659092871134540425153883909432803305353334715454431569916661589299305883338334711239810274553897855095727687988624701
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "341283", "alex_mp_id": "alex<agm003339505>", "alex_mp_split": "test", "chemical_system": "Ga-K-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": 1.3148425070482829e-07, "hhi_score": 3718.039384985552, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.91413116455078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3935858304701538206118893602814403947795585314425434659393054141623975782142631394275802713366281214138543110841167073914660502271659062918116722883913302", "id": "MD_3935858304701538206118893"}
|
MD_3935858304701538206118893
| 2025-07-10T12:21:10 |
6013667066077258439540738682836818661465729286321174070588742957866288981786468083427031748971450633335293078628826231246669660012972240474926409133992634
|
PO_6013667066077258439540738
| null | 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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
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 |
[
[
-2.312021137033249,
-6.463796801021315,
-3.922087790983105
],
[
-6.8648460159701985,
0,
-3.922087790983105
],
[
0,
0,
-7.96882768
]
] |
[
[
-4.588433576501724,
-3.2318984005106577,
-3.9220877909831056
],
[
-1.1560105685166244,
-3.2318984005106577,
-1.9610438954915528
],
[
-3.4324230079850993,
0,
-9.929871575491553
],
[
0,
0,
-3.98441384
],
[
-3.4324230079850993,
0,
-5.945457735491553
],
[
-1.1560105685166244,
-3.2318984005106577,
-5.945457735491553
],
[
0,
0,
0
],
[
-6.854596957171869,
-4.828087967859168,
-11.908854358816367
],
[
-2.32227019583158,
-1.6357088331621472,
-3.904148903149845
],
[
-2.2573746949977145,
-1.5899991891521725,
-7.986502885600972
],
[
-6.919492458005734,
-4.873797611869143,
-7.82650037636524
],
[
-5.70327669083825,
-1.5899991891521725,
-9.955247722028364
],
[
-3.4735904621651965,
-4.873797611869143,
-5.857755539937849
],
[
-3.417924870776481,
-4.834589125405699,
-9.955247722028364
],
[
-5.758942282226967,
-1.6292076756156155,
-5.857755539937848
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13016931667834593882830276936712039029145073793267590460739858399380798824359413532580857923571737491050069211667559034308012060025469169389517653378880396
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "278553", "alex_mp_id": "alex<agm004697320>", "alex_mp_split": "test", "chemical_system": "Ce-Ho-S-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0081822946982448, "hhi_score": 2691.458766182449, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.20172882080078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "990964898485752213229162887790876756925461361783112093653868111912205287727056218366987513206205039365864193980627437720529346850772825557027374865923487", "id": "MD_9909648984857522132291628"}
|
MD_9909648984857522132291628
| 2025-07-10T12:21:12 |
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
InLa2Tb
|
InLa2Tb
|
A2BC
|
[
57,
57,
65,
49
] |
[
"In",
"La",
"Tb"
] |
[
0.25,
0.5,
0.25
] | 3 | 4 |
[
[
-4.526161805153529,
0,
1.9667903406315783
],
[
-0.8616644637411752,
4.458687054409556,
-1.9829428201233787
],
[
0.8616644637411752,
-4.458687054409556,
-4.208465699876622
]
] |
[
[
-4.094396885419605,
-2.22820870217569,
-3.231000380797788
],
[
-3.6129603461698983,
1.1111154256340514,
-2.1230736059209248
],
[
-0.912710892724536,
-1.1105185411980774,
-2.1004155745944986
],
[
-2.2645114124039316,
-0.0017405376654293788,
0.9801031473618484
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4196748840577871690842487324062391312593664017922057414010577814270957860486379928697073047992166720713820903559908564710657336770941701733553831593444467
| 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 |
6290894370962409833187028009860476532425882553973688809078295368901554939734346545167260420431432983813691930069466718323461568915844214585357068916837431
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
H8BaCaCd2
|
BaCaCd2H8
|
A8B2CD
|
[
56,
20,
48,
48,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Ba",
"Ca",
"Cd",
"H"
] |
[
0.08333333333333333,
0.08333333333333333,
0.16666666666666666,
0.6666666666666666
] | 4 | 12 |
[
[
-2.6358742250000002,
-4.565468080061239,
-6.45602986520252e-16
],
[
-2.6358742249999993,
4.565468080061239,
3.22801493260126e-16
],
[
0,
0,
-8.14092913
]
] |
[
[
0,
0,
0
],
[
0,
0,
-4.070464565
],
[
-2.6358742249999993,
1.5218226933537453,
-2.0044339264618407
],
[
-2.635874225,
-1.5218226933537462,
-6.136495203538161
],
[
-2.635874225,
-1.5218226933537462,
-7.970808622426138
],
[
-3.309084620557613,
3.1518188264851164,
-2.4629058995924287
],
[
-0.8876509678590245,
1.289841931432723,
-2.4629058995924287
],
[
-2.6358742249999993,
1.5218226933537453,
-0.170120507573862
],
[
-4.384097482140975,
-1.289841931432724,
-5.678023230407572
],
[
-1.962663829442387,
-3.1518188264851164,
-5.678023230407572
],
[
-1.5608613634166373,
-0.12380732214339753,
-5.678023230407572
],
[
-3.7108870865833614,
0.12380732214339768,
-2.4629058995924287
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
422402906637230007860200370726469443332458432479103046874440650724870142827057910425511251357415367912302469271308103180722678921535855616247910465866351
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "256096", "alex_mp_id": "alex<agm004882312>", "alex_mp_split": "test", "chemical_system": "Ba-Ca-Cd-H", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 1661.344713308654, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.18125343322754, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3", "hash": "8638200048190487182965598923068099864174311684068173472626201615573286963365815924906583483739036453756705628525970872709501659371514696039331781626356598", "id": "MD_8638200048190487182965598"}
|
MD_8638200048190487182965598
| 2025-07-10T12:21:11 |
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Mg2Nd2Ni4
|
MgNdNi2
|
A2BC
|
[
60,
60,
12,
12,
28,
28,
28,
28
] |
[
"Mg",
"Nd",
"Ni"
] |
[
0.25,
0.25,
0.5
] | 3 | 8 |
[
[
-2.1826714300000005,
-3.7804978129890165,
-5.346003160679753e-16
],
[
-2.1826714299999996,
3.7804978129890165,
2.6730015803398763e-16
],
[
0,
0,
-8.91818438
]
] |
[
[
-2.18267143,
-1.2601659376630052,
-2.2295460950000003
],
[
-2.1826714300000005,
1.2601659376630052,
-6.688638285
],
[
0,
0,
-4.45909219
],
[
0,
0,
0
],
[
-2.1826714300000005,
1.2601659376630052,
-3.8158933800542956
],
[
-2.18267143,
-1.2601659376630052,
-8.274985570054296
],
[
-2.18267143,
-1.2601659376630052,
-5.102290999945705
],
[
-2.1826714300000005,
1.2601659376630052,
-0.6431988099457034
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
815945603624807582662061023313735637523275765421818994726350073055613332995918848262629450453109096252071092358663727906913434114473732832498157086393470
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null |
{"alex_mp_file_key": "51341", "alex_mp_id": "alex<agm002220840>", "alex_mp_split": "test", "chemical_system": "Mg-Nd-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": -1.4212692573984269e-05, "hhi_score": 2222.1328853042205, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 84.04484558105469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "12151868107621134336156130859343089651130852384695052108464181235617017653956162627730390227079385781557323099494836971026415411791198707491558001961085869", "id": "MD_1215186810762113433615613"}
|
MD_1215186810762113433615613
| 2025-07-10T12:21:11 |
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
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
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6656972264352127338634519177529220713318548990871526313539207710980641117025196306232910878800539751329553662261947062651410022596062701299279346983690869
| 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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
C2Br3Ho6S
|
Br3C2Ho6S
|
A6B3C2D
|
[
67,
67,
67,
67,
67,
67,
6,
6,
16,
35,
35,
35
] |
[
"Br",
"C",
"Ho",
"S"
] |
[
0.25,
0.16666666666666666,
0.5,
0.08333333333333333
] | 4 | 12 |
[
[
6.235527206275067,
0,
1.9250788969171302
],
[
3.1177636056106968,
5.655483261822203,
0.9625394485444523
],
[
0,
0,
7.37968825
]
] |
[
[
7.870482098399765,
3.643628736026397,
3.7601435000488888
],
[
4.393058678141947,
0,
7.406936418108518
],
[
1.4828087134859986,
2.0118545257958065,
6.507163095412693
],
[
4.752718556903923,
2.0118545257958065,
2.7976040708163317
],
[
1.8424685281331197,
0,
1.8978307288086123
],
[
4.600572254981841,
3.643628736026397,
7.469702524645251
],
[
3.1176424996309335,
1.8849414094525676,
0.9625020602465478
],
[
6.235527207923842,
3.7703221745481352,
1.9250788969743882
],
[
0,
0,
0
],
[
3.11776360479289,
3.785371038475627,
4.652383573516052
],
[
6.235527207092873,
1.8701122233465761,
5.614923021945531
],
[
3.1177636031375333,
0,
4.6523835734585655
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
27110867107714560208452030770799027637567017548674856922275398857137263475204193226754419372264555717675049731963480515014108290016124504914499929275913
| 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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
AlHoLaMg
|
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
] |
[
1,
1,
1
] | 3 |
3497800807441719985912829998663269861656722706954563254440778305541392339576954891463256501217199993838716611411890046608345084692409480674196614288777786
| 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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
Bi6Hf9
|
Bi2Hf3
|
A3B2
|
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
83,
83,
83,
83,
83,
83
] |
[
"Bi",
"Hf"
] |
[
0.4,
0.6
] | 2 | 15 |
[
[
-2.0687189039590166,
-6.756115750588239,
-3.2134556709306343
],
[
-7.0657411457641075,
0,
-3.2134556709306343
],
[
0,
0,
-7.76215146
]
] |
[
[
0,
0,
0
],
[
-7.686342675497946,
-5.685045479609303,
-11.939621865506163
],
[
-1.4481173742251774,
-1.0710702709789357,
-2.2494409363551053
],
[
-6.754890534123809,
-3.886465652138352,
-6.972360804018959
],
[
-4.7556353268977425,
-2.2568858713766016,
-9.035340357496747
],
[
-3.9896041160002804,
-5.321001235583962,
-8.069509366942585
],
[
-2.379569515599314,
-2.8696500984498865,
-7.216701997842309
],
[
-4.378824722825382,
-4.499229879211637,
-5.153722444364522
],
[
-5.144855933722844,
-1.4351145150042763,
-6.119553434918684
],
[
-4.034465188594733,
-0.12717705532791485,
-3.41456988817898
],
[
-0.5426209067047032,
-1.3377407130869317,
-5.086097051649707
],
[
-2.5688636592042995,
-3.820437187051649,
-2.5995326662413
],
[
-5.099994861128391,
-6.628938695260324,
-10.774492913682291
],
[
-8.59183914301842,
-5.418375037501307,
-9.102965750211562
],
[
-6.565596390518825,
-2.93567856353659,
-11.58953013561997
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12253050473249189411567044075556300972149512208768730598773533437568230945582175591538767523381704626876012639069053822886853181877494916097023937612579201
| 1 |
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | 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 |
13036443428884392619274665528075583675852922255504066229630720273823439025165852431546789534471132849602960915039979012242187218428293042967295397292022193
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
BaIrSr2
|
BaIrSr2
|
A2BC
|
[
56,
38,
38,
77
] |
[
"Ba",
"Ir",
"Sr"
] |
[
0.25,
0.25,
0.5
] | 3 | 4 |
[
[
4.42469291,
0,
2.709343004720744e-16
],
[
-3.4007237264405703e-16,
5.553803315059144,
-2.406878046395153
],
[
0,
0,
7.6110614
]
] |
[
[
-2.0525402682146743e-16,
3.3520526402285666,
0.12370574915719493
],
[
-3.0271948977468423e-16,
4.943784444387545,
3.796581987748607
],
[
2.212346455,
1.4233791976554915,
3.284407339918047
],
[
2.2123464549999996,
4.165450399846803,
2.0005981740792556
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8451917131886001265074697616113011418812656068484567168124109317586871991034734588380650593350636226794944098323061272574993143532739089650944581720954525
| 1 |
VASP
|
PBE
| null | 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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
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 |
11926676042140381714402459939965160987466504851520796868673266351494192171309935829471091912247047207184541394730593137560290021221346417697355918283395373
| 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 |
5326180948761060287658249066031299159025486838148314742588372345152033163652613437107495895360594181093208883049148898747030996440208770017656910003269734
|
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"
] | 76 | 67,521 | 67,521 | 647,769 | 0 | 0 | 0 | 0 | 4,260 | 0 | null | null | 0 | 2025-07-10T08:28:36 |
[
[
1,
1,
1
]
] |
[
3
] |
2025
|
[
0.017967824949943575,
0.014228837749259381,
0.00861263814724076,
0.018668692080047053,
0.0040261265975988355,
0.013977204836909453,
0.003459566604761883,
0.00982912118363182,
0.02338796700675704,
0.003601592543020737,
0.011894672329179075,
0.018216370341896573,
0.010337018288927071,
0.02749591289487456,
0.008300798587150666,
0.0029609320606574256,
0.011587464049684379,
0.016288213854012773,
0.017364214712343444,
0.016187869441112494,
0.0015561102800535375,
0.030825803642965315,
0.00608087142175683,
0.020175402033749686,
0.0004523217381504827,
0.010210429952652875,
0.011037885419030549,
0.004750150130679301,
0.019036107007281918,
0.016379295705722257,
0.018105219607607033,
0.01879991169691665,
0.009052609803803516,
0.013461588930621873,
0.02005498873826935,
0.019613473321508132,
0.0023357091802787724,
0.01310498032477627,
0.0061704095132678475,
0.002426791031988255,
0.008623444468630021,
0.015395920459299535,
0.003377747314243195,
0.01868104216163478,
0.014177893662710009,
0.05965861286971127,
0.0029408631780773703,
0.007851564369397115,
0.012098448675376561,
0.0211726711219586,
0.019718449015003806,
0.014091443091595924,
0.012813209647266233,
0.0013230024900852,
0.014772241339119347,
0.006534736920105778,
0.030163530517823483,
0.008524643815928209,
0.01289502893778492,
0.02954911395883409,
0.00881178321284285,
0.015775685468122125,
0.013858335301627587,
0.01128488705078508,
0.0029563007800620282,
0.01803575039867607,
0.02103682022449361,
0.006171953273466313,
0.022234778138503077,
0.0159393240491595,
0.00400605771501878,
0.0016363858103737598,
0.016220288405280277,
0.0014989911527103026,
0.017518590732190024,
0.006627362532013727
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41586-025-08628-5', 'source-data': 'https://github.com/microsoft/mattergen', 'other': None}
| null |
3290418761446219940211900599572080463369238537840652130550193070893225114390543502075792293309610428713086314103986596210254527426766704143296655297382594
|
DS_5rjlk0wubpsf_0
|
Alex_MP-20_train_test__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_5rjlk0wubpsf_0
|
End of preview. Expand
in Data Studio
Cite this dataset
Zeni, C., Pinsler, R., Zügner, D., Fowler, A., Horton, M., Fu, X., Wang, Z., Shysheya, A., Crabbé, J., Ueda, S., Sordillo, R., Sun, L., Smith, J., Nguyen, B., Schulz, H., Lewis, S., Huang, C., Lu, Z., Zhou, Y., Yang, H., Hao, H., Li, J., Yang, C., Li, W., Tomioka, R., and Xie, T. Alex MP-20 test. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_5rjlk0wubpsf_0
Dataset Name
Alex MP-20 test
Description
The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, Tian Xie
Publication
https://doi.org/10.1038/s41586-025-08628-5
Original data link
https://github.com/microsoft/mattergen
License
CC-BY-4.0
Number of unique molecular configurations
67521
Number of atoms
647769
Elements included
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, O, Os, P, Pb, Pd, Pr, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Te, Ti, Tl, Tm, V, W, Y, Yb, Zn, Zr
Properties included
energy above hull, electronic band gap
- Downloads last month
- 68