A rust library for evaluation energy and gradient of molecule using XTB.

Install

• 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.

References

• grimme-lab/xtb-python: Python API for the extended tight binding program package
• grimme-lab/xtb: Semiempirical Extended Tight-Binding Program Package