Dataset

HO_PNAS_2019


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Name HO_PNAS_2019
Extended ID HO_PNAS_2019_ChengEngelBehlerDellagoCeriotti__DS_o73heom14iew_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
DOI 10.60732/07f8deb4
https://commons.datacite.org/doi.org/10.60732/07f8deb4
https://doi.datacite.org/dois/10.60732%2F07f8deb4
https://doi.org/10.60732/07f8deb4

Cite as: Cheng, B., Engel, E. A., Behler, J., Dellago, C., and Ceriotti, M. "HO PNAS 2019." ColabFit, 2023. https://doi.org/10.60732/07f8deb4.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements H (66.67%)
O (33.33%)
Number of Data Objects 1,588
Number of Configurations 1,588
Number of Atoms 304,896
Links https://archive.materialscloud.org/record/2018.0020/v1
https://doi.org/10.1073/pnas.1815117116
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_o73heom14iew_0
Files colabfitspec.json

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