dftd4 / dftd4 Star 201 Code Issues Pull requests Discussions Generally Applicable Atomic-Charge Dependent London Dispersion Correction computational-chemistry quantum-chemistry ase pyscf dispersion-correction qcschema fortran-package-manager Updated Nov 5, 2025 Fortran
dftd3 / simple-dftd3 Star 71 Code Issues Pull requests Library first implementation of the D3 dispersion correction computational-chemistry quantum-chemistry ase pyscf dispersion-correction qcschema Updated Aug 25, 2025 Fortran
LiuGaoyong / PyGFN0 Star 2 Code Issues Pull requests 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 Sep 30, 2025 Fortran
LiuGaoyong / PyGFNFF Star 1 Code Issues Pull requests 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 Sep 30, 2025 Fortran