Dataset
3BPA-isolated-atoms
Download Dataset XYZ file
| Name | 3BPA-isolated-atoms |
|---|---|
| Extended ID | 3BPA-isolated-atoms_KovacsOordKuceraAllenColeOrtnerCsanyi__DS_cfqyihpjqbnu_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 |
| Elements |
N (25.0%) H (25.0%) C (25.0%) O (25.0%) |
| Number of Data Objects | 4 |
| Number of Configurations | 4 |
| Number of Atoms | 4 |
| Links |
https://doi.org/10.1021/acs.jctc.1c00647 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | |
| ColabFit ID | DS_cfqyihpjqbnu_0 |
| Files | colabfitspec.json |
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