Dataset
GFN-xTB_JCIM_2021
Download Dataset XYZ files Download Dataset Parquet files
| Name | GFN-xTB_JCIM_2021 |
|---|---|
| Extended ID | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
| Description | 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. |
| Authors |
Leonid Komissarov Toon Verstraelen |
| DOI |
10.60732/029be1b1
https://commons.datacite.org/doi.org/10.60732/029be1b1 https://doi.datacite.org/dois/10.60732%2F029be1b1 https://doi.org/10.60732/029be1b1 Cite as: Komissarov, L., and Verstraelen, T. "GFN-xTB JCIM 2021." ColabFit, 2023. https://doi.org/10.60732/029be1b1. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Br (0.01%) C (26.81%) Cl (0.23%) F (0.23%) H (58.58%) N (2.26%) O (7.32%) P (0.05%) S (0.19%) Si (4.32%) |
| Number of Configurations | 157,367 |
| Number of Atoms | 4,022,149 |
| Links |
https://doi.org/10.24435/materialscloud:14-4m https://doi.org/10.1021/acs.jcim.1c01170 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_0x8ozlt9g3y5_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.