Crystal structure prediction from first principles: The crystal structures of glycine

• Published in: Chemical physics letters Vol. 626; pp. 20 - 24
• Main Authors: Lund, Albert M., Pagola, Gabriel I., Orendt, Anita M., Ferraro, Marta B., Facelli, Julio C.
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 17.04.2015
• Subjects: glycine; DFT-D; Crystal Structure Prediction; polymorphs
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2015.03.015

•Crystal structure prediction from first principles.•MGAC-QE predicts all atmospheric pressure glycine polymorphs.•The crystal structures of glycine polymorphs predicted in the correct energetic order. Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. We were able to find all the ambient pressure stable glycine polymorphs, which are found in the same energetic ordering as observed experimentally and the agreement between the experimental and predicted structures is of such accuracy that the two are visually almost indistinguishable.