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Research project

Beyond design and discovery of materials – navigating chemical space for function

Staff

Lead researchers

Professor Graeme Day

Professor of Chemical Modelling

Research interests

  • crystal structure prediction
  • materials discovery
  • computational chemistry
Connect with Graeme

Email: [email protected]

Collaborating research institutes, centres and groups

Research outputs

Machine learned potentials by active learning from organic crystal structure prediction landscapes
Patrick Walter Villers Butler, Roohollah Hafizi & Graeme M. Day, 2024, Journal of Physical Chemistry A, 128(5), 945–957
DOI: 10.1021/acs.jpca.3c07129
Type: article