#energy #evaluation #gradient #molecule #binding #xtb #tight

xtb-model

Rust wrapper for the extended tight binding program package

1 unstable release

0.0.6 Jan 2, 2022

#21 in #molecule

Custom license

22KB
465 lines

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

Dependencies

~0.1–2MB
~36K SLoC