Prediction of Crystal Structures from First Principle Calculations

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.

Lund AM, Pagola GI, Orendt AM, Ferraro, MB, Facelli, JC (2015). Crystal structure prediction from first principles: The crystal structure of glycine. Chemical Physics Letters, 626, 20-24. 

System Status

General Nodes
system	cores	% util.
ember	984/984	100%
kingspeak	848/860	98.6%
notchpeak	996/996	100%
lonepeak	1112/1112	100%
Owner/Restricted Nodes
system	cores	% util.
ash	7116/7176	99.16%
notchpeak	1152/1232	93.51%
ember	1208/1220	99.02%
kingspeak	7340/7340	100%
lonepeak	240/400	60%

General Nodes
system	cores	% util.
redwood	380/500	76%
Owner/Restricted Nodes
system	cores	% util.
redwood	1872/1872	100%

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