dftd4 / dftd4 Star 169 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 Dec 15, 2024 Fortran
dftd3 / simple-dftd3 Star 57 Code Issues Pull requests Library first implementation of the D3 dispersion correction computational-chemistry quantum-chemistry ase pyscf dispersion-correction qcschema Updated Dec 20, 2024 Fortran
MolSSI / mmic_qcschema Star 0 Code Issues Pull requests Tactic MMIC translator for QCSchema/MMSchema quantum-mechanics molecular-dynamics standards interoperability quantum-chemistry converters molecular-mechanics mmschema mmelemental qcschema qcelemental Updated Sep 21, 2021 Python