Download Dataset XYZ file

Name HO-LiMoNiTi-NPJCM-2020-water-clusters
Extended ID HO-LiMoNiTi-NPJCM-2020-water-clusters_CooperKastnerUrbanArtrith__DS_ppomglveyhbu_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
Elements H (66.67%)
O (33.33%)
Number of Data Objects 1,847
Number of Configurations 1,847
Number of Atoms 33,246
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_ppomglveyhbu_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.