This article discusses a groundbreaking mathematical approach, called “Crystal Math,” developed by researchers at New York University to predict crystal structures rapidly and accurately. Unlike traditional physics-based methods, which are time-intensive and require supercomputers, Crystal Math relies on mathematical rules and basic physical descriptors to determine how molecules arrange themselves in crystals. By solving equations for key parameters such as molecular location, orientation, and geometry, this method can predict crystal structures within hours on a standard laptop. Successfully tested on known compounds like aspirin, the approach also accurately modeled complex molecular crystals not found in existing databases. This innovation promises significant advancements in industries like pharmaceuticals and electronics by enabling quick and precise predictions of crystal stability and form, essential for developing new materials and products.
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Virtual Lab Inc., the parent company of the Materials Square platform
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