#chemistry #geometry #chemistry-research #catalysis-research

chemrust-nasl

New Adsorption Site Locator (NASL) for catalyst materials. Written in rust. Part of the chemrust toolchain.

3 unstable releases

0.2.0 Jul 10, 2024
0.1.1 Jun 27, 2024
0.1.0 Jun 26, 2024

#1029 in Math


Used in chemrust-nasl-app

MIT license

71KB
1.5K SLoC

chemrust-nasl

New Adsorption Site Locator (NASL) for catalyst materials. Written in rust. Part of the chemrust toolchain.

Goal

Find special positions that have more than 3 coordination numbers.

Dependencies

~11–35MB
~569K SLoC