"Crystal structure prediction (CSP) is becoming a standard procedure in drug R&D. Our partners place great trust in its accuracy and reliability as it offers valuable insights that accelerate key steps of drug development while also bolstering the safety and intellectual property (IP) protection of new medicines. Crystal structure comparison, an essential application within the computationally intensive CSP, necessitates a significant amount of computational power. This poses a significant challenge as we continually refine and optimize our CSP process. By utilizing Intel® toolkits (Intel® oneAPI DPC++/C++ Compiler, Intel® oneAPI Math Kernel Library, Intel® Integrated Performance Primitives, and Intel® VTune™ Profiler) and employing techniques such as instruction set optimization and function substitution, we have significantly improved the performance of crystal structure comparison tool. This enhancement accelerates the drug R&D process for our customers, providing faster execution and numerous benefits. Additionally, it allows us to better exploit the hardware's potential, resulting in increased return on investment for the R&D project."
— Xiaolu Lin, senior algorithm engineer, XtalPi