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1. materialsvirtuallab/m3gnet materialsvirtuallab/m3gnet Public

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

   Python 241 61

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

   Semiempirical Extended Tight-Binding Program Package

   Fortran 587 147

3. KMC4D KMC4D Public

   Python

4. tblite/tblite tblite/tblite Public

   Light-weight tight-binding framework

   Fortran 96 37