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Improving the silicon interactions of GFN-xTB

Leonid Komissarov1*, Toon Verstraelen1*

1 Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052, Ghent, Belgium

* Corresponding authors emails: leonid.komissarov@ugent.be, toon.verstraelen@ugent.be
DOI10.24435/materialscloud:14-4m [version v1]

Publication date: Sep 21, 2021

How to cite this record

Leonid Komissarov, Toon Verstraelen, Improving the silicon interactions of GFN-xTB, Materials Cloud Archive 2021.152 (2021), doi: 10.24435/materialscloud:14-4m.


This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000 compounds is provided alongside files needed to execute a parameter fitting scheme that improves geometries, nuclear gradients and energies predicted by the GFN-xTB Hamiltonian.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.


File name Size Description
201.9 MiB Data repository, individual hash sums, parametrization files
2.2 KiB Readme with per-file descriptions and data format documentation


Files and data are licensed under the terms of the following license: GNU General Public License v3.0 only.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
L. Komissarov, T. Verstraelen, J. Chem. Inf. Model. (submitted)


organosilicon parameter optimization DFT density-functional theory gfn-xtb gfn1-xtb Horizon Europe Marie Curie Fellowship H2020 DFTB

Version history:

2021.152 (version v1) [This version] Sep 21, 2021 DOI10.24435/materialscloud:14-4m