Navigating Materials Space with Computers

We are an academic group working on the design and optimisation of advanced materials using high-performance computing. Our research 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 in the Thomas Young Centre at Imperial College London.

Research Themes


  • Inverse design of materials with predetermined properties
  • Crystal thermodynamics and phase transformations
  • Ion, electron, and phonon transport in the solid state


  • Crystal engineering for clean energy technologies
  • Photochemistry of solar cells
  • Electrochemical energy storage and fuel production


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

Community Projects


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