Computational Materials Discovery through Crystal Structure Prediction


The student will develop tools for crystal structure prediction, apply them to predict structure and related properties from material composition, and use newly developed materials discovery software to guide and accelerate the synthesis of novel inorganic compounds.

This is an exciting opportunity to join a world leading team of computational and experimental material chemists working together in the discovery of new materials. The project is part of a multi-disciplinary project: “Digital Navigation of Chemical Space for Function” that seeks to develop a new approach to materials design and discovery, exploiting machine learning and symbolic artificial intelligence, demonstrated by the realisation of new functional inorganic materials.

As well as obtaining knowledge and experience in relevant computational techniques, the student will develop skills in teamwork and scientific communication as computational and experimental researchers within the team are expected to work together in a close relationship.

Applications are welcomed from candidates with a strong undergraduate background in solid state chemistry or condensed matter physics. Experience in theoretical and computational chemistry, atomistic materials modelling is desirable, as well as strong mathematical and programming skills. An enthusiasm for research and multidisciplinary collaboration is essential.

Qualifications: Applications are welcomed from students with a 2:1 or higher master’s degree or equivalent in Chemistry, Physics, Materials Science or Computer Science, particularly those with some of the skills directly relevant to the project outlined above.

This position will remain open until a suitable candidate has been found.

The funding for this position may be a University of Liverpool School Funded Studentship (SFS) or an EPSRC Doctoral Training Partnership (DTP) studentship. The eligibility details of both are below.

EPSRC eligibility

Applications from candidates meeting the eligibility requirements of the EPSRC are welcome – please refer to the EPSRC website

If this studentship is funded by the EPSRC DTP scheme and is offered for 3.5 years in total. It provides full tuition fees and a stipend of approx. £17,668 (this is the rate from 01/10/2022) full time tax free per year for living costs. The stipend costs quoted are for students starting from 1st October 2022 and will rise slightly each year with inflation. 

Informal enquiries should be addressed to Dr. George Darling (darling) or Dr. Matthew Dyer ().

Please apply by completing the online postgraduate research application form here: How to apply for a PhD - University of Liverpool

Please ensure you quote the following reference on your application: CCPR074