Datasetpublic

colabfit/Mg_edmonds_2022

Cite this dataset Poul, M. Mg edmonds 2022. ColabFit, 2023. https://doi.org/10.60732/4b13be86 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_caktb6z8yiy7_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org Dataset… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Mg_edmonds_2022.

sourceHugging Facecc0-1.0updated 11mo agoView on Hugging Face

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Dataset Card

<details><summary>Cite this dataset </summary>Poul, M. Mg edmonds 2022. ColabFit, 2023. https://doi.org/10.60732/4b13be86</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/DScaktb6z8yiy70

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

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

Dataset Name

Mg edmonds 2022

Description

16748 configurations of magnesium with gathered energy, stress and forces at the DFT level of theory.

Dataset authors

Marvin Poul

Publication

https://doi.org/10.1103/PhysRevB.107.104103

Original data link

https://doi.org/10.17617/3.A3MB7Z

License

CC0-1.0

Number of unique molecular configurations

16746

Number of atoms

78239

Elements included

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>