Structures of inorganic compounds are sought from knowledge of the constituent atoms and how they interact. A global optimisation technique, based on the principles of evolution, has been refined for the prediction of meta-stable solutions, which contain desired structural features. In the case of crystal framework structures the microporous architecture is predefined through the use of exclusion zones – regions within the unit cell, from where the constituent atoms are repelled. In the case of small ZnS particles, to bias the search away from bubble-like structures (which are typically found) towards bulk-like configurations, a characteristic structural fragment is fixed at the centre of the container. During the search the internal energy, which is based on the Born, or rigid ion, model of a solid, is used as the cost function. We present details of our implementation within the computational package GULP and show highlights from recent applications.

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1. Hands-on guide for breeding structures using GULP
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3. Computer modelling in materials and nano-science