Dataset

3BPA_isolated_atoms



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Name 3BPA_isolated_atoms
Extended ID 3BPA_isolated_atoms__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_gaq0fec8i6ik_0
Description Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
Authors Dávid Péter Kovács
Cas van der Oord
Jiri Kucera
Alice E. A. Allen
Daniel J. Cole
Christoph Ortner
Gábor Csányi
DOI 10.60732/bfdb46b7
https://commons.datacite.org/doi.org/10.60732/bfdb46b7
https://doi.datacite.org/dois/10.60732%2Fbfdb46b7
https://doi.org/10.60732/bfdb46b7

Cite as: Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. "3BPA isolated atoms." ColabFit, 2023. https://doi.org/10.60732/bfdb46b7.
For other citation formats, see the DataCite Fabrica page for this dataset.
Property Types atomic_forces
cauchy_stress
energy
Elements C (25.0%)
H (25.0%)
N (25.0%)
O (25.0%)
Number of Property Objects 4
Number of Configurations 4
Number of Atoms 4
Links https://doi.org/10.1021/acs.jctc.1c00647
https://doi.org/10.1021/acs.jctc.1c00647
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Property Objects
ColabFit ID DS_gaq0fec8i6ik_0
Files colabfitspec.json

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