Reverse Monte Carlo with geometric analysis – RMC+GA

Abstract

An analysis of simulated framework structures based on the rigid-unit model quantifies the distortion of polyhedra from their ideal geometric forms and decomposes the motions of the structure into components of rigid-unit displacement, rigid-unit rotation and distortion. Case studies analysing the behaviour of quartz and of other silicates demonstrate that the method provides a novel way of extracting information from reverse Monte Carlo simulations. A program calledGASPhas been developed to perform this analysis and is freely available to researchers. Rotations are handled using the rotor method of geometric algebra.