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Name HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
Extended ID HO_LiMoNiTi_NPJCM_2020_bulk_water_validation_CooperKastnerUrbanArtrith__DS_w3whk1nr1bld_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
DOI 10.60732/142b62c8

Cite as: Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. "HO LiMoNiTi NPJCM 2020 bulk water validation." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements H (66.67%)
O (33.33%)
Number of Data Objects 2,112
Number of Configurations 2,112
Number of Atoms 405,504
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_w3whk1nr1bld_0
Files colabfitspec.json

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