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 (DOI: 10.1063/5.0160369). To find the implementation of methodology, please refer to README.md for direction. For code updates after May 2023, please also refer to the GitLab repository linked below.

本数据集包含了发表于《化学物理杂志》（DOI: 10.1063/5.0160369）的题为《复杂材料和分子中等效原子识别的模糊分类框架》的研究论文中所描述方法论的实现代码及示例。有关方法论的实现细节，请参照README.md文件获取指导。针对2023年5月之后的代码更新，请查阅下述GitLab仓库提供的链接。