---
configs:
- config_name: default
  data_files: "co/*.parquet"
- config_name: info
  data_files: "ds.parquet"
license: cc-by-4.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: GST GAP 22 refitted
---
### <details><summary>Cite this dataset </summary>Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. _GST GAP 22 refitted_. ColabFit, 2023. https://doi.org/10.60732/164f9a70</details>  
#### This 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_jy3ylaf48xg3_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
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<br><hr>  
# Dataset  Name  
GST GAP 22 refitted  
### Description  
The training dataset for GST_GAP_22, recalculated using the PBE 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  
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<hr>  

# 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. If `cs/` 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).  
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:  
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)  
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)  
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)  
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)  
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)