Crystal clear structure prediction
By 
James Mitchell Crow2025-04-15T14:39:00
As the clouds clear on computational crystal structure prediction, is the technique ready to empower mainstream materials research? James Mitchell Crow reports
In the lab, coaxing organic molecules to crystalise can be slow and difficult. Adding to the challenge, many organic molecules are ‘polymorphic’, able to pack into multiple distinct crystalline forms. Even seemingly cooperative compounds can hide undiscovered polymorphs, whose sudden appearance could derail the launch of a much-needed new pharmaceutical, for example.
CSP would be a powerful tool to guide these efforts, generating virtual maps to aid molecular crystal landscape exploration. The maps could help to place experimental crystal structure and property findings into context – and even signpost areas for new materials discovery.
For decades, however, calculating crystal structures seemed an intractable problem. In 1988, the frustration was expressed by Nature’s then-editor John Maddox. ‘One of the continuing scandals in the physical sciences is that it remains in general impossible to predict the structure of even the simplest crystalline solids from a knowledge of their chemical composition,’ he wrote.