Dataset

GFN-xTB_JCIM_2021


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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

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