Abstract
Very recently, the design and understanding of materials synthesis have received considerable attention where modeling approaches are decisive. Here, we focus on the generation of crystalline inorganic frameworks. Despite high-throughput (HT) methods having proved to be useful for the discovery of zeolites, the determination of the new phases’ structure takes up a large part of the entire process. Therefore, we show how graphic processing units (GPUs) can be used in order to speed up this mandatory step. We describe GPUs and predictive methods for phase determination. Then, we show all the details that allow us to reach a stable and robust solution with benchmark analysis and real applications for zeolites.
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