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Name HO-LiMoNiTi-NPJCM-2020-bulk-water-train-test
Extended ID HO-LiMoNiTi-NPJCM-2020-bulk-water-train-test_CooperKastnerUrbanArtrith__DS_o9740kr8ojom_0
Description Training and testing 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 700
Number of Configurations 700
Number of Atoms 134,400
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_o9740kr8ojom_0
Files colabfitspec.json

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