Add HfO2_NPJ_2020 files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: mit
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: HfO2 NPJ 2020
+---
+### <details><summary>Cite this dataset </summary>Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., and Vázquez-Mayagoitia, Á. _HfO2 NPJ 2020_. ColabFit, 2023. https://doi.org/10.60732/dcb4440a</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_u40eq96ge40x_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 NPJ 2020  
+### Description  
+6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model.  
+### Dataset authors  
+Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur, Christian Holm, Marius Stan, Gábor Csányi, Chris Benmore, Álvaro Vázquez-Mayagoitia  
+### Publication  
+https://doi.org/10.1038/s41524-020-00367-7  
+### Original data link  
+https://github.com/argonne-lcf/active-learning-md  
+### License  
+MIT  
+### Number of unique molecular configurations  
+5999  
+### Number of atoms  
+575904  
+### 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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+version https://git-lfs.github.com/spec/v1
+oid sha256:eb305fbdf09b24a3e9f41df2d27a7795555cdba0c56dd840eac87a58e6b8b08a
+size 27097343

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:5bde7d7cef85ef3e03f7c73254ba9e9f23ae9c6f5a91ad67e2997dca5d026613
+size 16538