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Extended ID HDNNP_H2O_MorawietzBehler__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

Cite as: Morawietz, T., and Behler, J. "HDNNP H2O." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements H (66.67%)
O (33.33%)
Number of Data Objects 28,678
Number of Configurations 28,678
Number of Atoms 2,327,628
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
Data Objects Too many to display
ColabFit ID DS_in2572v33lon_0
Files colabfitspec.json

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