The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …

In crystal engineering, cocrystallization has become one of the preferred methods for
improving the physicochemical properties of active pharmaceutical ingredients (APIs). The …

A seventh blind test of crystal structure prediction was organized by the Cambridge
Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon …

A seventh blind test of crystal structure prediction has been organized by the Cambridge
Crystallographic Data Centre. The results are presented in two parts, with this second part …

Recent advances in non-fullerene acceptors (NFAs) have significantly increased the
efficiency of organic photovoltaics, reaching approximately 20% in single junction solar …

The substitution of heteroatoms and the functionalisation of molecules are established
strategies in chemical synthesis. They target the precise tuning of the electronic properties of …

Light, strong, and radiation-tolerant materials are essential for advanced nuclear systems
and aerospace applications. However, the comprehensive properties of current radiation …

In order to improve the performance of organic luminescent materials, lots of studies have
been carried out at the molecular level. However, these materials are mostly applied as …

Crystal structure prediction (CSP) is generally used to complement experimental solid form
screening and applied to individual molecules in drug development. The fast development …

We demonstrate a machine learning-based approach which predicts the properties of crystal
structures following relaxation based on the unrelaxed structure. Use of crystal graph …