DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules

This data set contains implementation code and examples for the methodology described in the research article with the title "A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules". The article is accepted by The Journal of Chemical Physics (<a href=https://doi.org/10.1063/5.0160369>DOI: 10.1063/5.0160369</a>). To find the implementation of methodology, please refer to README.md for direction. For code updates after May 2023, please also refer to the <a href="https://gitlab.mpcdf.mpg.de/klai/decaf">GitLab repository</a> linked below.