Currently this project relies on Scine's Sparrow module to evaluate PM6 as electronic structure method. While reasonably stable for organic chemistry, PM6 can also sometimes fail, especially for transition metal chemistry and preferring incorrect structures. It would be useful to have an alternative electronic structure method available, which is not Hartree–Fock based.
Is there interest to integrate xTB with this package (maybe via xtb-python or tblite)?
Currently this project relies on Scine's Sparrow module to evaluate PM6 as electronic structure method. While reasonably stable for organic chemistry, PM6 can also sometimes fail, especially for transition metal chemistry and preferring incorrect structures. It would be useful to have an alternative electronic structure method available, which is not Hartree–Fock based.
Is there interest to integrate xTB with this package (maybe via
xtb-pythonortblite)?