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

ColabFit ID :

DS_fgakfcwhn9zc_0

Files :

colabfitspec.json

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.

Num. Configurations :

4,002

Num. Atoms :

214,310

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

C (100.0%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1016/j.cartre.2021.100027

Data Source Link :

https://doi.org/10.24435/materialscloud:6h-yj

Configuration Sets by Name :

Configuration Sets by ID :

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