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README.md

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----
-configs:
-- config_name: default
-  data_files: "main/*.parquet"
-license: gpl-2.0
-tags:
-- molecular dynamics
-- mlip
-- interatomic potential
-pretty_name: FitSNAP Fe NPJ 2021
----
-### Cite this dataset  
-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
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_ej5u0tuycoph_0  
-# 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.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### 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  
-2517  
-### Number of atoms  
-61526  
-### Elements included  
-Fe  
-### Properties included  
-energy, atomic forces, cauchy stress