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 |
| 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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
H (66.67%) O (33.33%) |
| 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) |
| Calculated Properties | |
| ColabFit ID | DS_o73heom14iew_0 |
| Files | colabfitspec.json |
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