TopoMS: Comprehensive topological exploration for molecular and condensed‐matter systems

We introduce T opo MS , a computational tool enabling detailed topological analysis of molecular and condensed‐matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules, as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared‐memory parallel approach, T opo MS provides scalable, numerically robust, and topologically consistent...