CA22107 - Bringing Experiment and Simulation Together in Crystal Structure Prediction (BEST-CSP)

The physical and chemical stability of organic molecules is important for the rational design and development of fine chemicals (e.g., pharmaceuticals and agrochemicals). Crystal structure prediction, the computational generation of crystal structures and energy rankings, has become an important tool in finding crystalline forms and determining their relative stability; however, despite the large quantity of thermodynamic data in the literature, no well-defined benchmark of equilibrium data of crystalline polymorphs of pharmaceutical and other technically important molecules exists against which computational results can be validated. Through this Action, a set of benchmark compounds will be established through tight collaboration between experimental and computational scientists. The Action will result in a standard against which computational methods can be tested and validated in the future. Moreover, the Action will organise a blind test similar to the computational crystal structure prediction test organised by the Cambridge Crystallographic Data Centre, but with a focus on thermodynamics and the prediction of physical properties. The close-knit collaboration will be fostered by educating PhD students in both computational and experimental disciplines to secure an optimal synergy between them, will advance the general understanding of crystalline polymorphism, and will facilitate formulation processes dealing with polymorph stability in industry.