Crystal structure prediction in materials discovery

10 July 2023 11:00 - 12 July 2023 16:00, Liverpool, United Kingdom

This 3-day workshop will broadly cover four following themes focusing on the challenges and opportunities in Crystal Structure Prediction (CSP): 
  • Recent advances in CSP methods
  • Examples of CSP application for molecular crystals
  • Examples of CSP application for inorganic crystals
  • Where can Machine Learning help CSP
We will identify common challenges and enabling approaches across different material classes and discuss the opportunities and best practice in the field of CSP. Since the challenges are often of inter-disciplinary nature, we aim to bring together experts in materials science (organic, inorganic and hybrid materials) and computer science (machine learning, optimisation). Specifically, the workshop will be devoted to discussing the following important aspects of the field:
  • How to use CSP to accelerate design of functional materials
  • How to construct the search space to conduct high-throughput calculations
  • How to parameterise fast chemical models such as forcefields and machine learning models using first-principles and experimental data
  • How to usefully use the information from high-throughput calculations
  • What can the materials science community and molecular crystals community learn from each other 
The theoretical and computational challenges in the CSP will be discussed, with a focus on energy materials and pharmaceuticals.
Sponsorship & supporting organisations
University of Liverpool

Lecture theatre SR5, University of Liverpool, Management School, Chatham Street, Liverpool, L69 7ZH, United Kingdom

Organised by
Contact information
Showing all upcoming events
Start Date
End Date
Subject area
Event type


E-mail Enquiry