Dataset
COLL-train
Download Dataset XYZ file
| Name | COLL-train |
|---|---|
| Extended ID | COLL-train_GasteigerGiriMargrafGunnemann__DS_ehn9uyzrwmno_0 |
| Description | Training 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 |
| Elements |
C (32.99%) H (54.05%) O (12.97%) |
| Number of Data Objects | 119,974 |
| Number of Configurations | 119,978 |
| Number of Atoms | 1,225,314 |
| Links |
https://doi.org/10.48550/arXiv.2011.14115 https://doi.org/10.6084/m9.figshare.13289165.v1 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_ehn9uyzrwmno_0 |
| Files | colabfitspec.json |
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