Download Dataset XYZ file

Name HO_pnas_2019
Extended ID HO_pnas_2019_ChengEngelBehlerDellagoCeriotti__DS_x2fruhd0d3ne_0
Description 1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
Authors Bingqing Cheng
Edgar A. Engel
Jörg Behler
Christoph Dellago
Michele Ceriotti
Elements H (66.67%)
O (33.33%)
Number of Data Objects 1,588
Number of Configurations 1,588
Number of Atoms 304,896
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_x2fruhd0d3ne_0
Files colabfitspec.json

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