Simplify to understand: how to elucidate crystal structures?

We present a brief survey of rigorous algorithms for simplification of crystal structures, which are implemented into the program package ToposPro. The universality of the algorithms is illustrated by many examples from different classes of chemical compounds: intermetallics, ionic inorganic compounds, microporous frameworks, coordination polymers, and molecular crystals. We outline a number of tasks of crystal chemistry and design, which can be solved with the considered approaches.

Automated summary

The article provides a brief overview of rigorous algorithms for simplifying crystal structures, showing their universality and diversity through examples from different categories of compounds. It outlines the applicability of these algorithms in crystal chemistry and design, highlighting the various problems that can be solved using these methods.