Dataset
3BPA_isolated_atoms
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | 3BPA_isolated_atoms |
|---|---|
| Extended ID | 3BPA_isolated_atoms__Kovacs-Oord-Kucera-Allen-Cole-Ortner-Csanyi__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 |
cauchy_stress energy |
| Elements |
C (25.0%)
H (25.0%) N (25.0%) O (25.0%) |
| Number of Configurations | 4 |
| Number of Atoms | 4 |
| 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 | |
| ColabFit ID | DS_gaq0fec8i6ik_0 |
| Downloads | 10 |
| Files | colabfitspec.json |
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.