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@grimme-lab

Grimme lab

Quantum chemistry software - Made in Bonn.

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  1. xtbxtbPublic

    Semiempirical Extended Tight-Binding Program Package

    Fortran 629 155

  2. crestcrestPublic

    Forked fromcrest-lab/crest

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

    Fortran 30 2

  3. dftd4dftd4Public

    Forked fromdftd4/dftd4

    Generally Applicable Atomic-Charge Dependent London Dispersion Correction

    Fortran 19 4

  4. CENSOCENSOPublic

    CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

    Python 27 12

  5. QCxMS2QCxMS2Public

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

    Fortran 11 4

  6. MindlessGenMindlessGenPublic

    Mindless molecule generator in a Python package.

    Python 22 4

Repositories

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Showing 10 of 74 repositories
  • 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 52 0 0 UpdatedMar 17, 2025
  • mstore Public

    Molecular structure store for testing

    grimme-lab/mstore’s past year of commit activity
    Fortran 5Apache-2.0 7 0 0 UpdatedMar 17, 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 1 UpdatedMar 17, 2025
  • xtb Public

    Semiempirical Extended Tight-Binding Program Package

    grimme-lab/xtb’s past year of commit activity
    Fortran 629LGPL-3.0 155 146 12 UpdatedMar 17, 2025
  • dxtb Public

    Efficient And Fully Differentiable Extended Tight-Binding

    grimme-lab/dxtb’s past year of commit activity
    Python 84Apache-2.0 14 3(1 issue needs help) 0 UpdatedMar 14, 2025
  • CPCM-X Public

    Extended conductor-like polarizable continuum solvation model

    grimme-lab/CPCM-X’s past year of commit activity
    Fortran 18LGPL-3.0 8 4 0 UpdatedMar 13, 2025
  • xtb_docs Public
    grimme-lab/xtb_docs’s past year of commit activity
    Python 34CC-BY-SA-4.0 39 15(1 issue needs help) 1 UpdatedMar 12, 2025
  • multicharge Public

    Electronegativity equilibration model for atomic partial charges

    grimme-lab/multicharge’s past year of commit activity
    Fortran 15Apache-2.0 18 1 2 UpdatedMar 12, 2025
  • numsa Public

    Solvent accessible surface area calculation

    grimme-lab/numsa’s past year of commit activity
    Fortran 17LGPL-3.0 8 0 0 UpdatedMar 12, 2025
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