Datasetpublic

colabfit/datasets_for_magnetic_MTP_NatSR2024_training

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 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_mf8sn11cn6wa_0 Visit the ColabFit Exchange to search additional… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/datasets_for_magnetic_MTP_NatSR2024_training.

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Dataset Card

<details><summary>Cite this dataset </summary>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</details>

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/DSmf8sn11cn6wa0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

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/datasetsformagnetic_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 <br> <hr>

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). <br>