Crystal structure prediction has been a long-term challenge in physical science. In this talk, I will discuss the efforts in our group to develop the reliable tool to allow fast-yet-accurate prediction for organic crystals. A new library PyXtal, aimed at the efficient handling of crystal symmetry for different objects and dimensions, will be introduced. This tool provides certain functions to generate and module the structures by following the given symmetry constraints, which is expected benefit all approaches to structure prediction that rely on the modulations on the randomly generated structures. Some preliminary applications, such as two-dimensional ice, high pressure ice mixtures and pharmaceutical compounds will be discussed.

Crystal structure prediction: From code development to applications

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.