Dataset

CA-9_BB_validation


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Name CA-9_BB_validation
Extended ID CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
Description Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB 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 10.60732/95c19122
https://commons.datacite.org/doi.org/10.60732/95c19122
https://doi.datacite.org/dois/10.60732%2F95c19122
https://doi.org/10.60732/95c19122

Cite as: Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. "CA-9 BB validation." ColabFit, 2023. https://doi.org/10.60732/95c19122.
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 4,003
Number of Atoms 233,034
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_8zft35i5sbgd_0
Files colabfitspec.json

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