Dataset
BOTnet_ACAC_2022_Dihedral_scan
Download Dataset XYZ files Download Dataset Parquet files
| Name | BOTnet_ACAC_2022_Dihedral_scan |
|---|---|
| Extended ID | BOTnet_ACAC_2022_Dihedral_scan__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__DS_0xfqsnoawhoo_0 |
| Description | Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. |
| Authors |
Ilyes Batatia Simon Batzner Dávid Péter Kovács Albert Musaelian Gregor N. C. Simm Ralf Drautz Christoph Ortner Boris Kozinsky Gábor Csányi |
| DOI |
10.60732/b03a4349
https://commons.datacite.org/doi.org/10.60732/b03a4349 https://doi.datacite.org/dois/10.60732%2Fb03a4349 https://doi.org/10.60732/b03a4349 Cite as: Batatia, I., Batzner, S., Kovács, D. P., Musaelian, A., Simm, G. N. C., Drautz, R., Ortner, C., Kozinsky, B., and Csányi, G. "BOTnet ACAC 2022 Dihedral scan." ColabFit, 2023. https://doi.org/10.60732/b03a4349. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (33.33%) H (53.33%) O (13.33%) |
| Number of Configurations | 45 |
| Number of Atoms | 675 |
| Links |
https://github.com/davkovacs/BOTNet-datasets https://doi.org/10.48550/arXiv.2205.06643 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_0xfqsnoawhoo_0 |
| 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.