Datasetpublic

colabfit/datasets_for_magnetic_MTP_NatSR2024_verification

Cite this dataset Kotykhov, A. S., Gubaev, K., Hodapp, M., Tantardini, C., Shapeev, A. V., and Novikov, I. S. datasets for magnetic MTP NatSR2024 verification. ColabFit, 2024. https://doi.org/10.60732/acd42be9 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_wu6xd9i8cf7i_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_verification.

sourceHugging Facecc-by-4.0updated 11mo agoView on Hugging Face

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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 verification. ColabFit, 2024. https://doi.org/10.60732/acd42be9</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/DSwu6xd9i8cf7i0

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 verification

Description

This is the verification dataset (see companion training dataset: datasetsformagneticMTPNatSR2024_training) used in training a magnetic multi-component machine-learning potential for Fe-Al systems. The configurations from the verification set include different levels of magnetic moment perturbation than configurations from the training set. For this reason, the authors refer to this dataset as a "verification set", rather than a "validation set".

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

210

Number of atoms

3360

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>