Dataset
FitSNAP_Fe_NPJ_2021
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| Name | FitSNAP_Fe_NPJ_2021 |
|---|---|
| Extended ID | FitSNAP_Fe_NPJ_2021__Nikolov-Wood-Cangi-Maillet-Marinica-Thompson-Desjarlais-Tranchida__DS_ej5u0tuycoph_0 |
| 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. |
| Authors |
Svetoslav Nikolov Mitchell A. Wood Attila Cangi Jean-Bernard Maillet Mihai-Cosmin Marinica Aidan P. Thompson Michael P. Desjarlais Julien Tranchida |
| DOI |
10.60732/fe28ef5e
https://commons.datacite.org/doi.org/10.60732/fe28ef5e https://doi.datacite.org/dois/10.60732%2Ffe28ef5e https://doi.org/10.60732/fe28ef5e Cite as: 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. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Fe (100.0%) |
| Number of Configurations | 2,517 |
| Number of Atoms | 61,526 |
| Links |
https://github.com/FitSNAP https://doi.org/10.1038/s41524-021-00617-2 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_ej5u0tuycoph_0 |
| Files | colabfitspec.json |
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