Prediction of Crystal Structures from First Principle Calculations

By Albert M. Lund^1,2, Gabriel I. Pagola⁴, Anita M. Orendt², Marta B. Ferraro⁴, and Julio C. Facelli^2,3

¹Department of Chemistry; ²Center for High Performance Computing; ³Department of Biomedical Informatics, University of Utah ⁴Departamento de Física and IFIBA (CONICET) Facultad de Ciencias Exactas y Naturales, University of Buenos Aires

Using CHPC resources, a team of researchers from the University of Utah and the University of Buenos Aires has demonstrated that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations.  The results on glycine polymorphs shown in the figure were obtained using the Genetic Algorithms search implemented in Modified Genetic Algorithm for Crystals coupled with the local optimization and energy evaluation provided by Quantum Espresso. All three of the ambient pressure stable glycine polymorphs were found in the same energetic ordering as observed experimentally.  The agreement between the experimental and predicted structures is of such accuracy that they are visually almost indistinguishable.

The ability to accomplish this goal has far reaching implications well beyond just intellectual curiosity.  Crystal structure prediction can be used to obtain an understanding of the principles that control crystal growth.  More practically, the ability to successfully predict crystal structures and energetics based on computation alone will have a significant impact in many industries for which crystal structure and stability plays a critical role in product formulation and manufacturing, including pharmaceuticals, agrochemicals, pigments, dyes and explosives.

Read the article in Chemical Physics Letters.

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