Grimme lab

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1. xtbxtbPublic

   Semiempirical Extended Tight-Binding Program Package

   Fortran 829 203

2. crestcrestPublic

   Forked from crest-lab/crest

   Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

   Fortran 37 1

3. dftd4dftd4Public

   Forked from dftd4/dftd4

   Generally Applicable Atomic-Charge Dependent London Dispersion Correction

   Fortran 21 4

4. CENSOCENSOPublic

   CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

   Python 36 18

5. QCxMS2QCxMS2Public

   Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration

   Fortran 27 8

6. dxtbdxtbPublic

   Efficient And Fully Differentiable Extended Tight-Binding

   Python 141 25