Add HO_PNAS_2019 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: HO PNAS 2019
+---
+### <details><summary>Cite this dataset </summary>Cheng, B., Engel, E. A., Behler, J., Dellago, C., and Ceriotti, M. _HO PNAS 2019_. ColabFit, 2023. https://doi.org/10.60732/07f8deb4</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_o73heom14iew_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+HO PNAS 2019  
+### Description  
+1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.  
+### Dataset authors  
+Bingqing Cheng, Edgar A. Engel, Jörg Behler, Christoph Dellago, Michele Ceriotti  
+### Publication  
+https://doi.org/10.1073/pnas.1815117116  
+### Original data link  
+https://archive.materialscloud.org/record/2018.0020/v1  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+1588  
+### Number of atoms  
+304896  
+### Elements included  
+H, 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 sha256:714e6b0c1016fce41fa72a9e92c5b86a538efbd0c710aa2fc97daf8ec36f4bef
+size 10330723

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:c6939ad7bd19410d3737f666a676f64ae24518e0e63751e66c384a93fdf365bf
+size 16438