Dataset
GFN-xTB_jcim_2021
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| Name | GFN-xTB_jcim_2021 |
|---|---|
| Extended ID | GFN-xTB_jcim_2021_KomissarovVerstraelen__DS_of9zwkoyy3rv_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 |
| 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 | 157,365 |
| Number of Atoms | 4,022,091 |
| Links |
https://doi.org/10.24435/materialscloud:14-4m https://doi.org/10.1021/acs.jcim.1c01170 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| Data Objects | Too many to display |
| ColabFit ID | DS_of9zwkoyy3rv_0 |
| Files | colabfitspec.json |
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