Crystal structure prediction in materials discovery
University of Liverpool
As there are only a few places left, we will prioritise applicants who would like to contribute a relevant poster. Please give the details of your presentation when you apply.
The structure of a material determines its properties. The ability to predict structure accurately is central in materials design as it allows us to evaluate materials properties and to prioritise experimental targets.
Crystal structure prediction or inorganic materials is at heart of the discovery and computational design of new materials with targeted properties, such electronic or mechanical properties [1-3]. Since the different arrangements of atoms can produce different physical properties, it is important to correctly predict crystal structure of the material before evaluating its properties. Similar challenges are faced when predicting the structure of molecular crystals [4,5]. Specifically, the polymorphism of pharmaceutical molecules, where changes in crystal form can lead to changes in important physical and chemical properties.
This workshop brings together developers and practitioners of crystal structure prediction methods from both inorganic and molecular communities. We aim to have a balanced meeting with the 50/50 representation in terms of the application vs development and organic vs inorganic materials.
There are certain commonalities between the organic and inorganic approaches. The typical challenges faced by the CSP are combinatorial (What are the possible options we would like to explore?), optimisational (How do we explore the relevant options?), computational (How do we rate different crystal structures against each other?) and one of efficiency (How do we make best use of our limited computing resources?).
Bringing fast and accurate energy calculations to the CSP and advanced computer science techniques from optimisation and machine learning are the areas that are rapidly developing and improving [6-9]. The objective of this workshop is to review the recent advances in CSP methods and showcase their applications.
Dmytro Antypov (University of Liverpool) - Organiser
Chris Collins (University of Liverpool) - Organiser
Graeme Day (University of Southampton) - Organiser
Kim Jelfs (Imperial College London) - Organiser