xtb-model
| Crates.io | xtb-model |
| lib.rs | xtb-model |
| version | 0.0.6 |
| created_at | 2022-01-02 06:10:07.624047+00 |
| updated_at | 2022-01-02 06:10:07.624047+00 |
| description | Rust wrapper for the extended tight binding program package |
| homepage | |
| repository | https://github.com/ybyygu/xtb-model |
| max_upload_size | |
| id | 506440 |
| size | 73,754 |
Wenping Guo (ybyygu)
documentation
README
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.