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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (25.0%) H (25.0%) N (25.0%) O (25.0%) |
| 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) |
| Calculated Properties | |
| ColabFit ID | DS_gaq0fec8i6ik_0 |
| Files | colabfitspec.json |
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