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@grimme-lab

Grimme lab

Quantum chemistry software - Made in Bonn.

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  1. xtb xtb Public

    Semiempirical Extended Tight-Binding Program Package

    Fortran 723 180

  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 34 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 31 13

  5. QCxMS2 QCxMS2 Public

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

    Fortran 21 5

  6. dxtb dxtb Public

    Efficient And Fully Differentiable Extended Tight-Binding

    Python 105 20

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