Datasetpublic

colabfit/DAS_MLIP_CoSb_MgSb

Cite this dataset Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. DAS MLIP CoSb MgSb. ColabFit, 2023. https://doi.org/10.60732/d28a2c1d 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_eyo7scxvrfq0_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DAS_MLIP_CoSb_MgSb.

sourceHugging Facecc-by-4.0updated 10mo agoView on Hugging Face

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Dataset Card

<details><summary>Cite this dataset </summary>Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. DAS MLIP CoSb MgSb. ColabFit, 2023. https://doi.org/10.60732/d28a2c1d</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/DSeyo7scxvrfq00

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

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

Dataset Name

DAS MLIP CoSb MgSb

Description

Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomic potentials (MLIP).

Dataset authors

Hongliang Yang, Yifan Zhu, Erting Dong, Yabei Wu, Jiong Yang, Wenqing Zhang

Publication

https://doi.org/10.1103/PhysRevB.104.094310

Original data link

https://doi.org/10.1103/PhysRevB.104.094310

License

CC-BY-4.0

Number of unique molecular configurations

846

Number of atoms

247744

Elements included

Mg, Sb

Properties included

energy, atomic forces <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>