Prediction of inorganic crystal framework structures Part 2: Using a genetic algorithm and a direct approach to exclusion zones

Abstract

A genetic algorithm has been used to generate crystal framework structures, including that of sodalite and chabazite, from the knowledge of only the unit cell dimensions, constituent elements and by defining exclusion zones–regions within the unit cell where the constituent elements are forbidden, as opposed to being discouraged. We present details of a direct approach to restricting the possible location of the constituent ions and compare its success rate, of generating the target framework, with an indirect approach reported in Part 1.