Dataset
3BPA_isolated_atoms
Download Dataset XYZ file
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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