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  1. materialyzeai/m3gnet materialyzeai/m3gnet Public archive

    Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

    Python 308 73

  2. grimme-lab/xtb grimme-lab/xtb Public

    Semiempirical Extended Tight-Binding Program Package

    Fortran 733 184

  3. KMC4D KMC4D Public

    Python

  4. tblite/tblite tblite/tblite Public

    Light-weight tight-binding framework

    Fortran 177 57