Cocrystal prediction

What is it about?

Global lattice energy searches are applied to find the lowest energy crystal structures of a binary crystalline complexes of organic molecules, considering variable composition as well as structural variables. This includes whether the two-component crystal is more stable than the pure component crystals. We find that lattice energy is a good predictor of the observed composition and structure. The results apply to both cocrystals (or co-crystals) and solvates.

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Why is it important?

To our knowledge, this was the first attempt at predicting cocrystal formation for molecular systems. We studied several aspects of cocrystal stability: predicting whether cocrystal formation is favourable; the energetically most favourable composition (stoichiometry) and prediction of the crystal structure itself.