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End of preview. Expand in Data Studio
Cite this dataset
Kotykhov, A. S., Gubaev, K., Hodapp, M., Tantardini, C., Shapeev, A. V., and Novikov, I. S. datasets for magnetic MTP NatSR2024 training. ColabFit, 2024. https://doi.org/10.60732/9d635e27
Cite this dataset
Kotykhov, A. S., Gubaev, K., Hodapp, M., Tantardini, C., Shapeev, A. V., and Novikov, I. S. datasets for magnetic MTP NatSR2024 training. ColabFit, 2024. https://doi.org/10.60732/9d635e27This 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_mf8sn11cn6wa_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
datasets for magnetic MTP NatSR2024 training
Description
This dataset comprises a training dataset for magnetic multi-component machine-learning potentials for Fe-Al systems, including different concentrations of Fe and Al (Al concentrations from 0%-50%), with fully equilibrated and perturbed atomic positions, lattice vectors and magnetic moments represented.
Dataset authors
Alexey S. Kotykhov, Konstantin Gubaev, Max Hodapp, Christian Tantardini, Alexander V. Shapeev, Ivan S. Novikov
Publication
https://doi.org/10.1038/s41598-023-46951-x
Original data link
https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP
License
CC-BY-4.0
Number of unique molecular configurations
434
Number of atoms
6944
Elements included
Al, 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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