1 unstable release
| 0.0.6 | Jan 2, 2022 |
|---|
#20 in #molecule
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
~0.1–1.9MB
~36K SLoC