Dataset
3BPA_test_600K
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| Name | 3BPA_test_600K |
|---|---|
| Extended ID | 3BPA_test_600K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_epqxcavda3kt_0 |
| Description | Test configurations with MD simulations performed at 600K 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/cf8c3842
https://commons.datacite.org/doi.org/10.60732/cf8c3842 https://doi.datacite.org/dois/10.60732%2Fcf8c3842 https://doi.org/10.60732/cf8c3842 Cite as: Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. "3BPA test 600K." ColabFit, 2023. https://doi.org/10.60732/cf8c3842. 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 | 2,138 |
| Number of Atoms | 57,726 |
| 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_epqxcavda3kt_0 |
| Files | colabfitspec.json |
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