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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.

Description

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.

Files

File name Size Description
gfn-xtb-si.tar.gz
MD5md5:fbda97ff283aed0e27c264e7d438a70f
201.9 MiB Data repository, individual hash sums, parametrization files
README.md
MD5md5:e7c83282c92dc43f11ad3580aa107956
2.2 KiB Readme with per-file descriptions and data format documentation

License

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)

Keywords

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