How to use known crystal structures to explore structures of unknown compounds

What is it about?

It's a paper about using the atomic structures of crystals as templates for prediction of new crystal structures. The idea is that molecules will form similar crystal structures to those of previously known structures so by using known structures as analogues you can predict new ones. We pick known structures as analogues by looking at how similar the molecules in the known structures are as driven by shape comparison and use methods to align the unknown in the known structure then use computational methods to optimise the resulting model.

Featured Image

Why is it important?

The paper explores making more use of information available to all to enhance crystal structure prediction (CSP). Most current crystal structure prediction methods perform global searches to generate as many 'possible' structures as they can but this can take a very large amount of computational resource. Focusing on structures that are already known has the potential to reduce the computational demands in CSP.