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...

Castep

AIRSS

EDDP

GIPAW

Optados

SHEAP

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