Dataset
3BPA_train_mixed
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | 3BPA_train_mixed |
|---|---|
| Extended ID | 3BPA_train_mixed__Kovacs-Oord-Kucera-Allen-Cole-Ortner-Csanyi__DS_v88913tvdxbr_0 |
| Description | Training configurations with MD simulation performed at 300K, 600K and 1200K from 3BPA dataset, 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 |
10.60732/1dbc6d0a
https://commons.datacite.org/doi.org/10.60732/1dbc6d0a https://doi.datacite.org/dois/10.60732%2F1dbc6d0a https://doi.org/10.60732/1dbc6d0a Cite as: Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. "3BPA train mixed." ColabFit, 2023. https://doi.org/10.60732/1dbc6d0a. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (44.44%)
H (44.44%) N (7.41%) O (3.7%) |
| Number of Configurations | 500 |
| Number of Atoms | 13,500 |
| 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_v88913tvdxbr_0 |
| Downloads | 6 |
| 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.