Dataset

HO_LiMoNiTi_NPJCM_2020_water_clusters


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Name HO_LiMoNiTi_NPJCM_2020_water_clusters
Extended ID HO_LiMoNiTi_NPJCM_2020_water_clusters__Cooper-Kästner-Urban-Artrith__DS_or3nu4t64mvk_0
Description Configurations of water clusters from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
Authors April M. Cooper
Johannes Kästner
Alexander Urban
Nongnuch Artrith
DOI 10.60732/b633b325
https://commons.datacite.org/doi.org/10.60732/b633b325
https://doi.datacite.org/dois/10.60732%2Fb633b325
https://doi.org/10.60732/b633b325

Cite as: Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. "HO LiMoNiTi NPJCM 2020 water clusters." ColabFit, 2023. https://doi.org/10.60732/b633b325.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements H (66.67%)
O (33.33%)
Number of Configurations 1,848
Number of Atoms 33,264
Links https://doi.org/10.24435/materialscloud:2020.0037/v1
https://doi.org/10.1038/s41524-020-0323-8
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_or3nu4t64mvk_0
Files colabfitspec.json

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