Dataset

CA-9_validation


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Name CA-9_validation
Extended ID CA-9_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_07zjrtacjg3z_0
Description Configurations from CA-9 dataset used during validation step for NNP_CA-9 potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
Authors Daniel Hedman
Tom Rothe
Gustav Johansson
Fredrik Sandin
J. Andreas Larsson
Yoshiyuki Miyamoto
DOI 10.60732/5cebd981
https://commons.datacite.org/doi.org/10.60732/5cebd981
https://doi.datacite.org/dois/10.60732%2F5cebd981
https://doi.org/10.60732/5cebd981

Cite as: Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. "CA-9 validation." ColabFit, 2023. https://doi.org/10.60732/5cebd981.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (100.0%)
Number of Configurations 8,000
Number of Atoms 436,601
Links https://doi.org/10.24435/materialscloud:6h-yj
https://doi.org/10.1016/j.cartre.2021.100027
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_07zjrtacjg3z_0
Files colabfitspec.json

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