Materials Theory Group

Welcome to the Materials Theory Group. We aim to understand and discover novel materials across a wide range of conditions and applications from superconductors to minerals on Mars.

Two Dimensional Ice from First Principles: Structures and Phase Transitions
Materials Discovery

Find out what the MTG have been working on recently
Code
Codes

View and download the codes developed within the group
Members of the MTG

See the list of current group members and read about how to join us.

News

View all

17 Jun 2026

Master's students at MTG Gleda Ho and Joe Greer

Joe Greer's poster

11 May 2026

MTG pique nique

MTG pique nique

28 Apr 2026

CCP9 Conference 2026, Liverpool

Group photo - CCP9 Conference 2026, Liverpool

11 Feb 2026

Prof. Chris Pickard - Plenary speaker at AI for Materials Discovery Symposium in Nanyang Technologic

“Prof. Chris J. Pickard stands speaking into a microphone at a symposium at Nanyang Technological University. He faces an audience seated in a lecture room. Behind him, a large presentation slide titled ‘hot‑AIRSS – bringing temperature to structure search’ is displayed, featuring molecular graphics and logos for UKCP, CASTEP, and FutureCat

25 Nov 2025

Welcome to Will Galloway and Dr. JiuYang Shi !

28 Sep 2025

AIRAPT Conference in Matsuyama (Japan)

Dr. Ryuhei Sato and Dr. Maélie Caussé wearing traditional Japanese clothing stand in front of a museum-style display.