Grimme lab

Quantum chemistry software - Made in Bonn.

247 followers
University of Bonn
https://www.chemie.uni-bonn.de/grimme/de
@GrimmeLab
xtb@thch.uni-bonn.de

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xtbxtbPublic
Semiempirical Extended Tight-Binding Program Package
Fortran 631 155
crestcrestPublic
Forked fromcrest-lab/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Fortran 30 2
dftd4dftd4Public
Forked fromdftd4/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Fortran 19 4
CENSOCENSOPublic
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
Python 27 13
QCxMS2QCxMS2Public
Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
Fortran 11 4
MindlessGenMindlessGenPublic
Mindless molecule generator in a Python package.
Python 22 4

Repositories

Showing 10 of 75 repositories

bch616-teaching Public
This project contains the resources used for teaching the Bachelor of Science course "Computational Chemistry" (Elective Module BCh 6.1.6) at the university of Bonn.
grimme-lab/bch616-teaching’s past year of commit activity
Batchfile 2CC-BY-SA-4.00 0 0 UpdatedMar 21, 2025
workshops Public
Workshop webpage for Grimme-Lab and Crest-Lab related software
grimme-lab/workshops’s past year of commit activity
SCSS0 1 0 0 UpdatedMar 20, 2025
xtb Public
Semiempirical Extended Tight-Binding Program Package
grimme-lab/xtb’s past year of commit activity
Fortran 631LGPL-3.0 155 116 6 UpdatedMar 20, 2025
multicharge Public
Electronegativity equilibration model for atomic partial charges
grimme-lab/multicharge’s past year of commit activity
Fortran 15Apache-2.0 17 2 2 UpdatedMar 19, 2025
mctc-lib Public
Modular computation tool chain library
grimme-lab/mctc-lib’s past year of commit activity
Fortran 17Apache-2.0 19 6 0 UpdatedMar 19, 2025
CENSO Public
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
grimme-lab/CENSO’s past year of commit activity
Python 27LGPL-3.0 13 5 2 UpdatedMar 18, 2025
qvSZP Public
Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.
grimme-lab/qvSZP’s past year of commit activity
Fortran 7GPL-3.0 3 0 0 UpdatedMar 18, 2025
tad-dftd4 Public Forked fromdftd4/tad-dftd4
PyTorch Autodiff DFT-D4 Implementation.
grimme-lab/tad-dftd4’s past year of commit activity
Python0Apache-2.0 4 0 0 UpdatedMar 18, 2025
simple-dftd3 Public Forked fromdftd3/simple-dftd3
reimplementation of the DFT-D3 program
grimme-lab/simple-dftd3’s past year of commit activity
Fortran0LGPL-3.0 30 0 0 UpdatedMar 17, 2025
dftd4 Public Forked fromdftd4/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
grimme-lab/dftd4’s past year of commit activity
Fortran 19LGPL-3.0 53 0 0 UpdatedMar 17, 2025