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xtb

Here are 2 public repositories matching this topic...

LiuGaoyong / PyGFNFF

Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff

python chemistry molecule ase xtb atomic-simulation-environment gfn-ff single-point-energy

Updated Jun 5, 2026
Fortran

LiuGaoyong / PyGFN0

Python wrapper for GFN0 based on F2PY. https://pypi.org/project/pygfn0

python chemistry molecule ase xtb atomic-simulation-environment single-point-energy gfn0-xtb

Updated Dec 10, 2025
Fortran

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