Name: CA-9 BB validation
License: CC-BY-4.0

Dataset

CA-9_BB_validation

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Species content of dataset

Name :

CA-9_BB_validation

Authors :

Daniel Hedman, Tom Rothe, Gustav Johansson, Fredrik Sandin, J. Andreas Larsson, Yoshiyuki Miyamoto

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

DOI :

https://doi.org/10.60732/95c19122 https://commons.datacite.org/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.

ColabFit ID :

DS_8zft35i5sbgd_0

Extended ID :

CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0

Date Added :

2023-07-18

License :

CC-BY-4.0

Downloads :

Num. Configurations :

4,003

Num. Atoms :

233,034

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

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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