CSoM Software: Continuous Symmetry Operation Measure for Point Group Symmetry Determination of Atomic Coordinates

Abstract Symmetry is a determining characteristic for molecules and materials that determines the electronic properties. Thus, the symmetry of a set of atoms, whether in a material or a molecule, should be determined. The CSoM software aligns a set of atoms according to a point group and reports the deviation from ideal symmetry as a CSoM value: σsym(Q,G). Previously, using the CSoM software required programming expertise. Here we report and describe an online version of the CSoM software that is freely available and able to determine the symmetry, or lack of symmetry, for any set of atoms with less than 1000 members. CSoM takes the identity and the position of every single atom into account, which we demonstrate for three different materials: a mineral, a hydrogen-bonded dimer, and a polyoxometalate containing an advanced molecular material. Following the guides herein, everybody is able to measure the symmetry of all computed or synthesized compounds.