Grimme lab

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1. xtb xtb Public

   Semiempirical Extended Tight-Binding Program Package

   Fortran 839 206

2. crest crest Public

   Forked from crest-lab/crest

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

   Fortran 38 1

3. dftd4 dftd4 Public

   Forked from dftd4/dftd4

   Generally Applicable Atomic-Charge Dependent London Dispersion Correction

   Fortran 21 4

4. CENSO CENSO Public

   CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

   Python 37 18

5. QCxMS2 QCxMS2 Public

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

   Fortran 28 11

6. dxtb dxtb Public

   Efficient And Fully Differentiable Extended Tight-Binding

   Python 143 25