Datasets:

colabfit
/

FitSNAP_Fe_NPJ_2021

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

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

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

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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

Properties included

energy, atomic forces, cauchy stress

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).

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