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1. crest-lab/crest crest-lab/crest Public

   CREST - A program for the automated exploration of low-energy molecular chemical space.

   Fortran 295 55

2. irmsd irmsd Public

   Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates

   Python 10 1

3. gfn0 gfn0 Public

   Standalone implementation of the GFN0-xTB method (https://doi.org/10.26434/chemrxiv.8326202.v1)

   Fortran 10 5

4. grimme-lab/xtb grimme-lab/xtb Public

   Semiempirical Extended Tight-Binding Program Package

   Fortran 761 187