colabfit/HO_LiMoNiTi_NPJCM_2020_water_clusters

<details><summary>Cite this dataset </summary>Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 water clusters. ColabFit, 2023. https://doi.org/10.60732/b633b325</details>

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https://materials.colabfit.org/id/DSor3nu4t64mvk0

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Dataset Name

HO LiMoNiTi NPJCM 2020 water clusters

Description

Configurations of water clusters 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

1847

Number of atoms

33246

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>

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• —Parquet parsing: example code
• —Dataset info schema
• —Configuration schema
• —Configuration set schema
• —Configuration set to configuration mapping schema