Codes

Castep

CASTEP is a leading code based on planewave-pseudopotential density functional theory. CASTEP can calculate a plethora of properties from first-principles, including energies, vibrational properties (such as infra-red and Raman spectra), electronic response properties, NMR parameters and more. A...

AIRSS

Ab Initio Random Structure Searching Ab initio Random Structure Searching (AIRSS) is a very simple, yet powerful and highly parallel, approach to structure prediction. The concept was introduced in 2006 and its philosophy more extensively discussed in 2011 . Random structures - or more precisely...

EDDP

Ephemeral Data Derived Potentials The ddp package contains a suite of tools to construct and test data derived interatomic potentials. They were originally designed to be used with the a irss first principles structure prediction package. Ab initio random structure searching (AIRSS) can be used to...

GIPAW

GIPAW GIPAW (Gauge Including Projector Augmented Waves) is a DFT based method to calculate magnetic resonance properties, exploiting the full translational symmetry of crystals. The use of pseudopotentials and plane waves provides an excellent balance of speed and accuracy.

Optados

For high quality theoretical DOS, Projected-DOS, Joint-DOS, Optics and core-loss spectroscopy.

SHEAP

sheap-small.png Stochastic Hyperspace Embedding And Projection Stochastic Hyperspace Embedding And Projection ( SHEAP ) is a dimensionality reduction method designed for visualising potential energy surfaces. Computational structure prediction can assist the discovery of new materials. One searches...

Latest news

Welcome to Will Galloway and Dr. JiuYang Shi !

25 November 2025

Will Galloway has joined the MTG as a PhD student in October. Dr. JiuYang Shi will collaborate with MTG, he is a postdoc in Prof. Angelos Michaelides.

AIRAPT Conference in Matsuyama (Japan)

28 September 2025

Dr. Ryuhei Sato (Assistant Professor at Tokyo University) and Dr. Maélie Caussé attended the 2025 AIRAPT Conference.

Dr. Ruyhei Sato and Kim Kamsma visiting MTG. And Welcome to Stefano Racioppi !

1 September 2025

Dr. Ruyhei Sato from Tokyo University and Tim Kamsam (PhD student in Utrecht University in Theoretical Physics and Mathematics) visited Material Theory Group this summer for few months ! Picture of the MTG (from left to...

Chris Pickard on the American Scientist podcast

24 July 2025

MTG group leader Chris Pickard was featured on the American Scientist podcast this month. Access the podcast using this link to hear Chris discuss a range of topics, from future research directions of the group, to pondering...

CS2PA Workshop in Poitiers (France)

20 June 2025

The first edition CS2PA workshop, a series of hands-on tutorials on Crystal Structure Prediction & Machine-learned potentials was held in Poitiers University (France), (see program of CS2PA ) MTG leader Chris Pickard and...

Congratulations Pascal Salzbrenner !

10 June 2025

Dr. Pascal Salzbrenner completed his PhD on High-throughput Ab Initio Phase Diagram Prediction in 2025.

Successful Gordon Research Conference on Materials at High Pressure

27 September 2024

The Materials Theory Group was well represented at the Gordon Research at High Pressure Conference in Holderness, New Hampshire, from 14-19 July. This year, the conference was chaired by our group leader, Prof. Chris Pickard...

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