Add NNIP_FeH_PRM_2021 files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+- config_name: configuration_sets
+  data_files: "cs/*.parquet"
+- config_name: config_set_mapping
+  data_files: "cs_co_map/*.parquet"
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: NNIP FeH PRM 2021
+---
+### <details><summary>Cite this dataset </summary>Meng, F., Du, J., Shinzato, S., Mori, H., Yu, P., Matsubara, K., Ishikawa, N., and Ogata, S. _NNIP FeH PRM 2021_. ColabFit, 2023. https://doi.org/10.60732/6e08b70b</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_nb8hcpibz1dt_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+NNIP FeH PRM 2021  
+### Description  
+Approximately 20,000 configurations from a dataset of alpha-iron and hydrogen. Properties include forces and potential energy, calculated using VASP at the DFT level using the GGA-PBE functional.  
+### Dataset authors  
+Fan-Shun Meng, Jun-Ping Du, Shuhei Shinzato, Hideki Mori, Peijun Yu, Kazuki Matsubara, Nobuyuki Ishikawa, Shigenobu Ogata  
+### Publication  
+https://doi.org/10.1103/PhysRevMaterials.5.113606  
+### Original data link  
+https://github.com/mengfsou/NNIP-FeH  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+20800  
+### Number of atoms  
+1857588  
+### Elements included  
+Fe, H  
+### 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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+size 71197070

cs/cs_0.parquet

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+oid sha256:54ab99c8756396a3365e8f015ab33f7a2aa17e3ba64cdc8913349ea77befe00b
+size 7852

cs_co_map/cs_co_map_0.parquet

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+size 265785

ds.parquet

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+size 16808