Dataset

CA-9_test




Species content of dataset


Dataset viewer powered by Hugging Face

Name :
CA-9_test
ColabFit ID :
Description :
Test configurations from CA-9 dataset used to evaluate trained NNPs.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 :
10.60732/5a57f6ad https://commons.datacite.org/doi.org/10.60732/5a57f6ad https://doi.datacite.org/dois/10.60732%2F5a57f6ad https://doi.org/10.60732/5a57f6ad Cite as: Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. "CA-9 test." ColabFit, 2023. https://doi.org/10.60732/5a57f6ad.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
2,726
Num. Atoms :
206,238
Downloads :
17
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (100.0%)
Methods :
DFT-PBE
Software :
VASP
Configuration Sets by Name :
Configuration Sets by ID :

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.