2022-242 - catlas
Abstract
catlas is open source software that is used to systematically enumerate surfaces and adsorption sites for catalyst materials, using open source machine learning potentials to predict their properties. It implements strategies that are standard and established in the catalysis community. It also implements parallel distribution strategies using the open source dask software to make enumeration and prediction faster. The code is available under an MIT license at https://github.com/ulissigroup/catlas