Dataset
COLL_validation
Download Dataset XYZ files Download Dataset Parquet files
| Name | COLL_validation |
|---|---|
| Extended ID | COLL_validation__Gasteiger-Giri-Margraf-Günnemann__DS_1y25o4zvyfm0_0 |
| Description | Validation set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections |
| Authors |
Johannes Gasteiger Shankari Giri Johannes T. Margraf Stephan Günnemann |
| DOI |
10.60732/a1ccb643
https://commons.datacite.org/doi.org/10.60732/a1ccb643 https://doi.datacite.org/dois/10.60732%2Fa1ccb643 https://doi.org/10.60732/a1ccb643 Cite as: Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. "COLL validation." ColabFit, 2023. https://doi.org/10.60732/a1ccb643. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces atomization_energy cauchy_stress energy |
| Elements |
C (33.07%) H (54.06%) O (12.86%) |
| Number of Configurations | 10,000 |
| Number of Atoms | 101,847 |
| Links |
https://doi.org/10.6084/m9.figshare.13289165.v1 https://doi.org/10.48550/arXiv.2011.14115 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_1y25o4zvyfm0_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.