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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 671 167

  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 36 2

  3. dftd4 dftd4 Public

    Forked from dftd4/dftd4

    Generally Applicable Atomic-Charge Dependent London Dispersion Correction

    Fortran 20 5

  4. CENSO CENSO Public

    CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

    Python 30 14

  5. QCxMS2 QCxMS2 Public

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

    Fortran 18 6

  6. MindlessGen MindlessGen Public

    Mindless molecule generator in a Python package.

    Python 37 6

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