GST GAP 22 -- ColabFit
Collection
Datasets from GST GAP 22 in ColabFit format
•
3 items
•
Updated
Dataset Viewer
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_1001093949561988615415543
|
10010939495619886154155438550634171191158311244686076262451940279178437877589987304426198761856323757935572371984535674626832820088613818891887155201856579
| 2025-04-16T21:52:07
|
DS_efcq7a0h6z5w_0
| 1
|
CASTEP
|
PBEsol
| -245,843.92276
|
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2463/MD_6159760513734166712532463.json
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{"config-type": "cryst", "masses": [72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "6159760513734166712532463331893871487593796740418568028978318453433170404136800633460279345241710771659802263754315865661267150823968884694803040894986177", "id": "MD_6159760513734166712532463"}
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Ge8Sb5Te16
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2112/MD_7404548677697602877112112.json
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DS_efcq7a0h6z5w_0
| 1
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CASTEP
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data/MD/3528/MD_1833062707632126152463528.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/8542/MD_1323579154356957427938542.json
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DS_efcq7a0h6z5w_0
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A72B41C10
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[
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[
"extended_gst_gap_22_for_efield_pbesol_iter_E_domain_iter"
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2279/MD_1214694040819160515612279.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"}
|
End of preview. Expand
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Cite this dataset
Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. GST GAP 22 extended. ColabFit, 2023. https://doi.org/10.60732/37c76fa8
Cite this dataset
Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. GST GAP 22 extended. ColabFit, 2023. https://doi.org/10.60732/37c76fa8This 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_efcq7a0h6z5w_0
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https://materials.colabfit.org
Dataset Name
GST GAP 22 extended
Description
The extended training dataset for GST_GAP_22, calculated using the PBEsol functional. New configurations, simulated under external electric fields, were labelled with DFT and added to the original reference database 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
2913
Number of atoms
398991
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:
- Downloads last month
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Size of downloaded dataset files:
13.8 MB
Size of the auto-converted Parquet files:
13.8 MB
Number of rows:
2,916