Congratulations to Joe Pitfield and Conor Price

Joe Pitfield (above) and Conor Price both passed their PhD viva’s this November after 3+ years (extensions due to COVID).

Joe’s PhD is on the exciting topic of interface structure prediction and our RAFFLE structure prediction method, which I will discuss in a future blog post. Its a been a real pleasure working with Joe on this and I am pleased with the outcome of his PhD. Joe has since taken a position at the Postdoctoral Researcher at the Department of Physics and Astronomy, University of Aarhus and continues to work on interface structure prediction with the Hammer group. Joe has also worked on battery materials and photocatalysts.

Conor has worked on many different projects during his PhD and has shown real adaptability. His main focus has been on how Transition Metal Dichalogenides can be used as battery materials. Using DFT, he has explored both single layer and superlattice structures and shown how the voltage and capacity for these systems changes depending on the stoichiometric make up. His leading article on this is available here:

Finally, I would be remiss to not mention the two of them worked together with Edward Baker on showing the potential of ScS2 as a cathode material, with gravimetric capacities comparable with NMC or the ilk. Personally, I think this is an outstanding result and I hope the community looks at this and examines this exciting cathode material. This article is available here:

ARTEMIS: Ab initio restructuring tool enabling the modelling of interface structures

Ned Taylor, Frank Davies, Isiah Rudkin, Conor Price, Ed Chan, and Steve Hepplestone have published an article detailing the group’s first large-scale commercial scientific software package, ARTEMIS. This work was led by Ned, Frank and Steve, with help from the entire ARTEMIS research group. Isiah aided in development of crucial modules and subroutines of the program during his Summer project with the group.

In this article, the authors detail the workflow of ARTEMIS, in addition to the methods and capabilities of its major subroutines: Lattice Matching, Surface Terminations, Interface Identification, Interface Shifting, and Intermixing. ARTEMIS can be used to generate a set of potential interfaces between any two given crystals, which are provided by the user. These structures can then be modelled using first principles or empirical modelling tools to identify the most energetically interface.

This software package has great potential to aid scientists in studying interface structures by reducing the time taken to explore then, as well as potentially removing human bias from the study. ARTEMIS identifies lattice matches within user-specified tolerances and shifts the two materials to compensate for missing bonds at the interface. To introduce the concept of diffusion, intermixing can be performed across the interface, which can relieve interface strain.

The software is freely available via this link:

To find out more, follow the link to the article:


Good news Everyone!

Our project lead and lead developer have given the clear to to release the ARTEMIS code version 1.0.0 (Download from For ARTEMIS enquires you can contact us at Also we have got our web page and wiki up and running.

Our lead developer, Ned, will be posting more about ARTEMIS soon!

leave a comment below.