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

A. LUND; G. I. PAGOLA; A. ORENDT; M. B. FERRARO,; J. C. FACELLI

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2015 vol. 626 p. 20 - 24

0009-2614

Here we present the results of our unbiased searches of glycine polymorphs obtained using the geneticalgorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the localoptimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possibleto predict the crystal structures of a biomedical molecule using solely first principles calculations. Wewere able to find all the ambient pressure stable glycine polymorphs, which are found in the same ener-getic ordering as observed experimentally and the agreement between the experimental and predictedstructures is of such accuracy that the two are visually almost indistinguishable.