Dataset

GFN-xTB_JCIM_2021


Dataset Downloads Coming Soon

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.