Add FitSNAP_Fe_NPJ_2021 files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: gpl-2.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: FitSNAP Fe NPJ 2021
+---
+### <details><summary>Cite this dataset </summary>Nikolov, S., Wood, M. A., Cangi, A., Maillet, J., Marinica, M., Thompson, A. P., Desjarlais, M. P., and Tranchida, J. _FitSNAP Fe NPJ 2021_. ColabFit, 2023. https://doi.org/10.60732/fe28ef5e</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_ej5u0tuycoph_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+FitSNAP Fe NPJ 2021  
+### Description  
+About 2,500 configurations of alpha-Fe used in the training and testing of a ML model with the goal of building magneto-elastic machine-learning interatomic potentials for large-scale spin-lattice dynamics simulations.  
+### Dataset authors  
+Svetoslav Nikolov, Mitchell A. Wood, Attila Cangi, Jean-Bernard Maillet, Mihai-Cosmin Marinica, Aidan P. Thompson, Michael P. Desjarlais, Julien Tranchida  
+### Publication  
+https://doi.org/10.1038/s41524-021-00617-2  
+### Original data link  
+https://github.com/FitSNAP  
+### License  
+GPL-2.0-only  
+### Number of unique molecular configurations  
+2157  
+### Number of atoms  
+44480  
+### Elements included  
+Fe  
+### 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 sha256:58d21da7c458b79130497b01846a1d2b19ad6b86743e3f443343a8ee1f1f2542
+size 3784840

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:e2a63318456ab5ce85392db788be9e769f794a91c7308956e9b5adcf4d158655
+size 16963