Q-Shape: A Browser-Based Tool for Quantitative Analysis of Coordination Geometry Using Continuous Shape Measures

The web-based tool Q-Shape was built for quantitative analysis of coordination geometry and it democratizes structural analysis in inorganic chemistry, as it is an open-source application. Combining Kabsch alignment, Hungarian vertex assignment and simulated annealing, Q-Shape is able to compare a selected coordination sphere with 92 reference geometries spanning standard coordination number (CN) values and selected high-CN polyhedra up to CN 60. Calculations run locally in the browser, preserving structural-data privacy. The validation against SHAPE 2.1, obtaining R² > 0.9999 and mean absolute errors below 0.01 CShM units, supports Q-Shape as an accessible and precise tool for quantitative shape analysis in coordination chemistry, that also preserves privacy.