Add GST_GAP_22_main files

README.md

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+---
+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 main
+---
+### <details><summary>Cite this dataset </summary>Zhou, Y., Zhang, W., Ma, E., and Deringer, V. L. _GST GAP 22 main_. ColabFit, 2023. https://doi.org/10.60732/f2d6e02c</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_r3hav37ufnmb_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# 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  
+<br>
+<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)  

co/co_0.parquet

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+oid sha256:e4770ac30a36f3f24491a86501a320d47aae7eaf5f701b1e1dfe6581988b01bf
+size 11956991

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:12eb8091e4b593dd54289c2b9af22e56adf51c6f46c96bf5f244eb41e234a160
+size 17424