Add HfO2_DPGEN_PRB_2021 files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: lgpl-3.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: HfO2 DPGEN PRB 2021
+---
+### <details><summary>Cite this dataset </summary>Wu, J., Zhang, Y., Zhang, L., and Liu, S. _HfO2 DPGEN PRB 2021_. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcb</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_qgi1kbtdzwmm_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+HfO2 DPGEN PRB 2021  
+### Description  
+Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.  
+### Dataset authors  
+Jing Wu, Yuzhi Zhang, Linfeng Zhang, Shi Liu  
+### Publication  
+https://doi.org/10.1103/PhysRevB.103.024108  
+### Original data link  
+https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen  
+### License  
+LGPL-3.0-only  
+### Number of unique molecular configurations  
+28506  
+### Number of atoms  
+2736576  
+### Elements included  
+Hf, O  
+### 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 sha256:4a5e01c761e19c35e50197931310e348b1f715384f3e22cd8f540ddc5c50f405
+size 76862153

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:dab91b78dbdbdc90844e7909e4282dcd2d5af2c9de8c50aa795bb039ebaf0894
+size 16822