Dataset

3BPA_isolated_atoms


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Name :
3BPA_isolated_atoms
Extended ID :
3BPA_isolated_atoms__Kovacs-Oord-Kucera-Allen-Cole-Ortner-Csanyi__DS_gaq0fec8i6ik_0
ColabFit ID :
DS_gaq0fec8i6ik_0
Files :
colabfitspec.json
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.
Num. Configurations :
4
Num. Atoms :
4
Downloads :
33
Calculated Property Types :
cauchy_stress energy
Elements :
C (25.0%) H (25.0%) N (25.0%) O (25.0%)
Methods :
DFT-ωB97X
Software :
ORCA
Publication Link :
https://doi.org/10.1021/acs.jctc.1c00647
Data Source Link :
https://doi.org/10.1021/acs.jctc.1c00647
Configuration Sets by Name :
Configuration Sets by ID :
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