Dataset
GFN-xTB_JCIM_2021
Download Dataset XYZ file
| Name | GFN-xTB_JCIM_2021 |
|---|---|
| Extended ID | GFN-xTB_JCIM_2021_KomissarovVerstraelen__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. |
| Elements |
C (26.81%) H (58.58%) O (7.32%) Si (4.32%) N (2.26%) F (0.23%) Cl (0.23%) S (0.19%) P (0.05%) Br (0.01%) |
| Number of Data Objects | 157,367 |
| 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) |
| Data Objects | Too many to display |
| ColabFit ID | DS_0x8ozlt9g3y5_0 |
| Files | colabfitspec.json |
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