SMACT: Semiconducting Materials by Analogy and Chemical Theory

The core functionality of SMACT is to efficiently build very large lists of “chemically sensible” compositions (chemical formulas) or compounds (with crystal structure), then quickly screen through them using cheap metrics.

It is designed to be cheap to run, so should work on your desktop/laptop. Read the docs here or take a look at the GitHub repository.

There is also a 2019 JOSS paper that gives a short overview of the features. The code is under active development so if you think it sounds useful to you but are not sure, get in touch!

smact example