A Hierarchical Approach to Crystal Structure Prediction

Explore a hierarchical approach to crystal structure prediction in this informative conference talk. Delve into the importance of predicting possible crystal structures of organic molecules, particularly in pharmaceutical and agrochemical industries. Understand the close relationship between crystal structure and various properties, including physical, mechanical, and optical characteristics. Learn about the general requirements for reliable crystal structure prediction (CSP) methodologies across a wide range of organic systems. Examine the use of local approximate models (LAMs) within a global search stage using the CrystalPredictor algorithm, followed by a refinement stage employing local minimization with more accurate models through CrystalOptimizer or CSO-FM algorithms. Discover the application of CSP in designing coformers and gain insights into key aspects of the chosen modeling framework. Conclude by identifying further development needs in this field, setting the stage for future discussions and advancements in crystal structure prediction.

Claire S. Adjiman (10/214/22): A hierarchical approach to crystal structure prediction