To provide a representative account of the solid form landscape we predict crystal structures and suggestively rationalise their accessibility, providing opportunities to harvest novel crystal forms.<br/>Crucially we are able to influence resources and timing by informing on the risk associated with the form in hand; advising when it is safe to close exploratory screening activities, otherwise intensify the search of a more stable crystal form.<br/>Classical Crystal Structure Prediction (CSP) informs on the potential arrangement that a molecule may adopt within a given solid form, however, it does not offer a process to prepare such materials. Predicted crystal landscapes alone may create bemusement with experimentalists, unsure whether the myriad of polymorphs are attainable and if indeed, they pose a threat under standard processing conditions.<br/>Our work considers solid form landscapes beyond relative energy and density features. We bring new interpretations and quantifiable measures intended to sift through putative crystal structures by considering the process and product of crystallisation.

Predicting accessible polymorphs

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.