Dataset

HO_PNAS_2019


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Name :
HO_PNAS_2019
Extended ID :
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
ColabFit ID :
DS_o73heom14iew_0
Files :
colabfitspec.json
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.
Num. Configurations :
1,588
Num. Atoms :
304,896
Downloads :
44
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
H (66.67%) O (33.33%)
Methods :
DFT-revPBE0+D3
Software :
CP2K
Publication Link :
https://doi.org/10.1073/pnas.1815117116
Data Source Link :
https://archive.materialscloud.org/record/2018.0020/v1
Configuration Sets by Name :
Configuration Sets by ID :
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