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

app chemrust-nasl-app

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

Owned by Tony.

3 releases

0.1.2 Jun 27, 2024
0.1.1 Jun 27, 2024
0.1.0 Jun 26, 2024

#275 in Math

MIT license

105KB
2.5K 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

~16–43MB
~694K SLoC