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Accelerated design and discovery of novel molecular materials via global lattice energy minimisation

Final Report Summary - ANGLE (Accelerated design and discovery of novel molecular materials via global lattice energy minimisation)

The broad aims of the ANGLE project were to take advantage of developments in computational crystal structure prediction methods by developing their use in guiding the discovery of functional molecular crystals with targeted properties. Crystal structures with useful properties are most commonly discovered either by making small changes to existing molecules where the crystal structure is already known to exhibit promising properties, or through serendipitous discovery of novel molecules. The modification of existing structures is hampered by the fact that small changes in molecular structure often lead to large changes in crystal packing, potentially destroying the promising properties of the parent molecule. Discovering completely novel materials through serendipity is unsatisfactory and inefficient. The aims of ANGLE were to bring advances in computational chemistry to this problem by developing reliable methods for predicting how molecules pack in a crystal. Anticipating the crystal packing of a molecule is a necessary first step in predicting the properties of the resulting material. Reliable crystal structure prediction allows the effect of small changes in molecular structure to be assessed on the computer prior to synthesis, or for screening of libraries of synthesisable molecules to highlight that that are most promising. These methods will speed up the discovery process, reduce costly and time-consuming synthesis and facilitate the discovery of new materials with improved properties.

The project achieved its main aims. Firstly, important developments were made to the underlying methodologies used in crystal structure prediction, including the treatment of molecular flexibility and efficient methods for calculating vibrational contributions to crystal structure free energies. Building on these methodological developments, our objectives were met in the two application areas that were targeted in the project:: discovery of microporous molecular crystals and of organic semiconductors. Our work on porous materials, in close collaboration with synthetic chemistry groups, has demonstrated the use of predictive calculations in guiding the discovery of remarkable materials. Through this work, the workflow of using crystal structure prediction to direct experiments has been developed and has been shown to benefit the materials discovery process. The applications to organic semiconductors has motivated the design of an evolutionary approach to discovering new molecules whose crystal structures lead to useful properties. The process involves the evolution of a population of candidate molecules, which are each assessed based on the predicted properties of their predicted crystal structures.