Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield
profound insight into drug development in terms of the existence and likelihood of late …

The phenomenon of polymorphism, the ability of a molecule to adopt more than one crystal
structure, is a well-established property of crystalline solids. The possible variations in …

Crystal structure prediction driven by density functional theory has become an increasingly
useful tool for the pharmaceutical industry and others interested in understanding and …

Molecular crystal structure prediction is increasingly being applied to study the solid form
landscapes of larger, more flexible pharmaceutical molecules. Despite many successes in …

The development of a robust manufacturing process for solid organic materials, such as
pharmaceuticals, can be complicated when the molecules crystallize in different solid forms …

The ability to accurately calculate the relative stabilities of numerous polymorphs of a given
molecular crystal is crucial for the success of any molecular crystal structure prediction …

Computational crystal structure prediction (CSP) methods can now be applied to the smaller
pharmaceutical molecules currently in drug development. We review the recent uses of …

Many organic molecules are emerging as having many crystalline forms, including
polymorphs and solvates, as more techniques are being used to generate and characterise …

Currently, organic crystal structure prediction (CSP) methods are based on searching for the
most thermodynamically stable crystal structure, making various approximations in …

Highlights•Crystal structure prediction studies have been carried out with the pharmaceutical
industry.•Crystal energy landscapes can help to define solid form landscapes.•Crystal …