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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PO_1005171096526298154448412 | 10051710965262981544484120925398449389519280341418416315477057589084593314688114557927515658369525835962899653322778606824549273922179564410636825606541905 | 2025-04-16T17:32:46 | DS_r3hav37ufnmb_0 | 1 | CASTEP | PBEsol | -20,299.510279 | [
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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
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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