Add NEP_PRB_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: NEP PRB 2021
+---
+### <details><summary>Cite this dataset </summary>Fan, Z. _NEP PRB 2021_. ColabFit, 2023. https://doi.org/10.60732/7cc0df9e</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_yg0yzoiwoux8_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+NEP PRB 2021  
+### Description  
+Approximately 7,000 distinct configurations of 2D-silicene, silicon, and PbTe. Silicon data used from http://dx.doi.org/10.1103/PhysRevX.8.041048. Dataset includes predicted force, potential energy and virial values.  
+### Dataset authors  
+Zheyong Fan  
+### Publication  
+https://doi.org/10.1103/PhysRevB.104.104309  
+### Original data link  
+https://doi.org/10.5281/zenodo.5109599  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+7077  
+### Number of atoms  
+528999  
+### Elements included  
+Pb, Si, 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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+version https://git-lfs.github.com/spec/v1
+oid sha256:2e9180b516fa97fde82aa5761045dad17d14bbe7abb216ff66c95b79bb68b321
+size 23465928

cs/cs_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:50e88b61f5f9b275d293fd3db6c9c4e524c537587bf42dc9a82e1937a551583e
+size 7821

cs_co_map/cs_co_map_0.parquet

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+oid sha256:36593dcaa10b816aeb27b54f32569e5c0feb7f9d677d015b1048982808de3db6
+size 89911

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:23af008a3390519fbcca66c785808e323a9e172a59ee97b5c6f37deed55ddb7a
+size 16551