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PO_1008462956399349319487328 | 1008462956399349319487328206189375244540620683545045310933996360466980783313057521566930949525508867237614811988996331370474051799758579332125180581937019 | 2025-04-17T17:35:57 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.056202 | [
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End of preview. Expand in Data Studio
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
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/fe28ef5eThis 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.
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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
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
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. Ifcs/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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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