Navigating Chemical Space with Computers

We are an academic research group focused on the design and optimisation of crystals using high-performance computing. Our work on computational materials chemistry combines quantum mechanics with data-driven machine learning and multi-scale modelling approaches. The group is led by Professor Aron Walsh at Imperial College London.

Research Themes


  • Inverse design of crystals with predetermined properties
  • Solid-state thermodynamics and transformations
  • Ion, electron, and phonon transport in semiconductors


  • Crystal engineering for clean energy technologies
  • Non-radiative losses in solar cells
  • Electrochemical energy storage and fuel production


  • Metal halide perovskites (e.g. CH3NH3PbI3, Cs3Bi2Br9)
  • Multi-component chalcogenides (e.g. Cu2ZnSnS4, CuBiS2)
  • Metal-organic frameworks (e.g. Fe2(DSBDC), Cu3(HHTP)2)


If you are interested in collaborating or joining the group, please get in touch by e-mail.