Dataset

HO-LiMoNiTi-NPJCM-2020-bulk-water-validation


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Name HO-LiMoNiTi-NPJCM-2020-bulk-water-validation
Extended ID HO-LiMoNiTi-NPJCM-2020-bulk-water-validation_CooperKastnerUrbanArtrith__DS_47lrcubrsnw1_0
Description Validation configurations of bulk water 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
Elements H (66.67%)
O (33.33%)
Number of Data Objects 2,112
Number of Configurations 2,112
Number of Atoms 405,504
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)
Data Objects
ColabFit ID DS_47lrcubrsnw1_0
Files colabfitspec.json

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