Dataset

CA-9_BR_validation


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Name CA-9_BR_validation
Extended ID CA-9_BR_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_fgakfcwhn9zc_0
Description Binning-random configurations from CA-9 dataset used during validation step for NNP_BR 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 10.60732/0f8a1418
https://commons.datacite.org/doi.org/10.60732/0f8a1418
https://doi.datacite.org/dois/10.60732%2F0f8a1418
https://doi.org/10.60732/0f8a1418

Cite as: Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. "CA-9 BR validation." ColabFit, 2023. https://doi.org/10.60732/0f8a1418.
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 4,002
Number of Atoms 214,310
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_fgakfcwhn9zc_0
Files colabfitspec.json

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