A rust library for evaluation energy and gradient of molecule using XTB.
- Please refer to xtb’s installation guide for libxtb library dependency.
- For methods other than GFN2-xTB, GFN1-xTB, and GFN-FF, XTBPATH env var is required for external parameter files.
In ArchLinux, installation of the AUR package xtb-git is sufficient.