Datasetpublic

colabfit/V_PRM2019

Cite this dataset Byggmästar, J., Nordlund, K., and Djurabekova, F. V PRM2019. ColabFit, 2023. https://doi.org/10.60732/aad06a25 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_ouwlietscprn_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/V_PRM2019.

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

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Dataset Card

<details><summary>Cite this dataset </summary>Byggmästar, J., Nordlund, K., and Djurabekova, F. V PRM2019. ColabFit, 2023. https://doi.org/10.60732/aad06a25</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/DSouwlietscprn0

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

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

Dataset Name

V PRM2019

Description

This dataset was designed to enable machine-learning of V elastic, thermal, and defect properties, as well as surface energetics, melting, and the structure of the liquid phase. The dataset was constructed by starting with the dataset from J. Byggmästar et al., Phys. Rev. B 100, 144105 (2019), then rescaling all of the configurations to the correct lattice spacing and adding in gamma surface configurations.

Dataset authors

Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova

Publication

https://doi.org/10.1103/PhysRevMaterials.4.093802

Original data link

https://gitlab.com/acclab/gap-data/-/tree/master

License

CC-BY-4.0

Number of unique molecular configurations

3801

Number of atoms

46454

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>