Datasetpublic

colabfit/HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test

Cite this dataset Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 bulk water train test. ColabFit, 2023. https://doi.org/10.60732/7f3ffd0b 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_jjiywlyfpnme_0 Visit the ColabFit Exchange to search additional datasets by author, description, element… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test.

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

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Dataset Card

<details><summary>Cite this dataset </summary>Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 bulk water train test. ColabFit, 2023. https://doi.org/10.60732/7f3ffd0b</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/DSjjiywlyfpnme0

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

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

Dataset Name

HO LiMoNiTi NPJCM 2020 bulk water train test

Description

Training and testing configurations of bulk water from HOLiMoNiTiNPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.

Dataset authors

April M. Cooper, Johannes Kästner, Alexander Urban, Nongnuch Artrith

Publication

https://doi.org/10.1038/s41524-020-0323-8

Original data link

https://doi.org/10.24435/materialscloud:2020.0037/v1

License

CC-BY-4.0

Number of unique molecular configurations

700

Number of atoms

134400

Elements included

H, O

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>