GST GAP 22 -- ColabFit
Collection
Datasets from GST GAP 22 in ColabFit format
•
3 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1002111619957103665949665
|
10021116199571036659496655410850748213920502571500068290316439343653534796479405274200632219305009679458682199964067638274445589439982366492675366612018311
| 2025-04-16T16:03:51
|
DS_r3hav37ufnmb_0
| 1
|
CASTEP
|
PBEsol
| -20,297.241774
|
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] |
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],
[
-0.006059796697843416,
0.012048335511900264,
-0.054722469826061285
]
] | true
| null | null | null | null | null | 3.70117
| 1.390788
| null |
CO_1262421637559954787103721
|
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|
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|
[
[
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0,
0
],
[
0,
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0
],
[
0,
0,
6.052723
]
] |
[
[
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0.27578627,
0.00614351
],
[
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2.80213232,
2.9431184
],
[
2.95694282,
3.07811228,
0.11810678
],
[
2.95875258,
0.00480586,
3.00530408
],
[
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1.5167337,
4.37384291
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[
1.43585721,
1.58628554,
1.4332606
],
[
1.4454992,
4.66062697,
4.7668341
],
[
4.56295418,
4.53440349,
1.61255436
]
] |
[
true,
true,
true
] |
Ge8
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_conv_ele_cryst",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_ele_cryst",
"refitted_gst_gap_22_pbe_cryst_conv_ele_cryst"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9451/MD_6349183166439829241359451.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63], "sub-config": "conv_ele_cryst", "hash": "6349183166439829241359451791502533074712440869256473258456018648667318164169179950672651230309823549421286466339458593859063558119778084253780002125786382", "id": "MD_6349183166439829241359451"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4920028642960854452419221
|
4920028642960854452419221721820208074307143501490550752119475852161212287212216100762108888380820516076242462435716712943883295748108583310211279279238488
| 2025-04-16T16:29:11
|
DS_r3hav37ufnmb_0
| 1
|
CASTEP
|
PBEsol
| -335,467.72855
|
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] |
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/5889/MD_3471349848201599019655889.json
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Ge15Sb62Te108
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A108B62C15
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[
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[
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"extended_gst_gap_22_for_efield_pbesol_cryst_spc_rs_anti",
"refitted_gst_gap_22_pbe_cryst_spc_rs_anti"
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/4754/MD_4347548186909960830854754.json
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4929351530488321151157367
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| 2025-04-16T15:44:09
|
DS_r3hav37ufnmb_0
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CASTEP
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PBEsol
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/4285/MD_6270198133287809757984285.json
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data/MD/0891/MD_3558150408544697676330891.json
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[
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[
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]
] | true
| null | null | null | null | null | 0.000017
| 0.000017
| null |
CO_5275586427773806324817372
|
527558642777380632481737221589413263016988911261971394364454115228272244666410998341219412575132732565543780196139762835506413987343876583018181957217602
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2424703447456881161786652410184140273816757445076979700372753630220921873875774119947954933466511568079984155983312620593213632155708059290488915865088954
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[
[
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[
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[
true,
true,
true
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Ge8
|
Ge
|
A
|
[
"Ge"
] |
[
1
] |
[
32,
32,
32,
32,
32,
32,
32,
32
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_conv_ele_cryst",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_ele_cryst",
"refitted_gst_gap_22_pbe_cryst_conv_ele_cryst"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9451/MD_6349183166439829241359451.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63], "sub-config": "conv_ele_cryst", "hash": "6349183166439829241359451791502533074712440869256473258456018648667318164169179950672651230309823549421286466339458593859063558119778084253780002125786382", "id": "MD_6349183166439829241359451"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. GST GAP 22 main. ColabFit, 2023. https://doi.org/10.60732/f2d6e02c
Cite this dataset
Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. GST GAP 22 main. ColabFit, 2023. https://doi.org/10.60732/f2d6e02cThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_r3hav37ufnmb_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
GST GAP 22 main
Description
The main training dataset for GST_GAP_22, calculated using the PBEsol functional. GST-GAP-22 contains configurations of phase-change materials on the quasi-binary GeTe-Sb2Te3 (GST) line of chemical compositions. Data was used for training a machine learning interatomic potential to simulate a range of germanium-antimony-tellurium compositions under realistic device conditions.
Dataset authors
Yuxing Zhou, Wei Zhang, Evan Ma, Volker L. Deringer
Publication
https://doi.org/10.1038/s41928-023-01030-x
Original data link
https://doi.org/10.5281/zenodo.8208202
License
CC-BY-4.0
Number of unique molecular configurations
2690
Number of atoms
341004
Elements included
Ge, Sb, Te
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Size of downloaded dataset files:
12 MB
Size of the auto-converted Parquet files:
12 MB
Number of rows:
2,693