Dataset

HDNNP_H2O


Dataset Downloads Coming Soon

Name HDNNP_H2O
Extended ID HDNNP_H2O__Morawietz-Behler__DS_in2572v33lon_0
Description Approximately 28,000 configurations split into 4 datasets, each using a different functional, used in the training of a high-dimensional neural network potential (HDNNP).
Authors Tobias Morawietz
Jörg Behler
DOI 10.60732/4f9f05e5
https://commons.datacite.org/doi.org/10.60732/4f9f05e5
https://doi.datacite.org/dois/10.60732%2F4f9f05e5
https://doi.org/10.60732/4f9f05e5

Cite as: Morawietz, T., and Behler, J. "HDNNP H2O." ColabFit, 2023. https://doi.org/10.60732/4f9f05e5.
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 28,678
Number of Atoms 2,327,628
Links https://doi.org/10.5281/zenodo.2634097
https://doi.org/10.1073/pnas.1602375113
https://doi.org/10.1103/PhysRevLett.98.146401
Configuration Sets by Name HDNNP_H2O_BLYP — All configurations from HDNNP_H2O dataset
HDNNP_H2O_RPBE — All configurations from HDNNP_H2O dataset
Configuration Sets by ID CS_dbw4v0kmr6rn_0
CS_cy38unwom4j6_0
Calculated Properties
ColabFit ID DS_in2572v33lon_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.