SGMCC : A New Software for Searching the Global‐Minimum Structure of Coordinated Complex

Identifying the most stable, or global-minimum (GM), structure of coordination complexes is critical across numerous scientific fields. In this work, we developed a new program called the SGMCC package, designed to search for the most stable structures of coordination complexes containing single-core or multi-cores metal centers. We introduced several improvements to the traditional genetic algorithm (GA), including the integration of isomer-specific chemical constraints, alongside the random perturbation (RP) algorithm followed by the geometry relaxation (GR) algorithm. The SGMCC package facilitates the study of micro-scale coordination structures formed by metal ions bound to ligands, with applications in areas such as seawater uranium extraction, rare earth element extraction and separation, and the separation of lanthanides/actinides and other nuclides. Additionally, the SGMCC program can accelerate the discovery of new ligands and materials for metal extraction and separation, investigate nucleation mechanisms, and analyze the dynamic structural evolution of metal complexes during nucleation. This paper presents an overview of the SGMCC package's applications.