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Materials Theory Group

 

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 for the most stable configurations of a given set of atomic building blocks, which correspond to the deepest regions of an energy landscape—the system's energy as a function of the relative positions of its atoms. To explore these landscapes efficiently, it is important to understand their topologies. However, they exist in spaces with very large numbers of dimensions, making them difficult to visualise. SHEAP uses dimensionality reduction through manifold learning to effectively visualise the distribution of stable structures across a high-dimensional energy landscape.

 

Latest news

Visualising potential energy surfaces using dimensionality reduction

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Computational structure prediction has emerged as a highly successful approach to the discovery of new materials. Candidate structures are created by constructing the most stable configurations that can be adopted by a given...

The elements of life under pressure

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First-principles structure prediction sheds light on high-pressure compounds formed from carbon, hydrogen, nitrogen and oxygen.

AIRSS for battery cathode materials

15 June 2021

A team of researchers at Cambridge and University College London have developed a computational framework for battery cathode exploration based on ab initio random structure searching.

Anatase-like Grain Boundary Structure in Rutile Titanium Dioxide

30 April 2021

A collaboration between researchers at Cambridge and AIMR has shed light on grain boundary structures in titania.

Physics World Breakthrough of the Year finalists for 2020

17 December 2020

A paper coauthored by Chris Pickard and Bartomeu Monserrat has been selected as a Top 10 finalist in Physics World's breakthroughs of the year for 2020.

An upper limit for the speed of sound

17 November 2020

A collaboration involving Bartomeu Monserrat and Chris Pickard was featured on both the University website and the Department website .

New fellowships for Chuck

17 November 2020

Congratulations to Chuck Witt, who began recently as a Schmidt Science Fellow and as a Junior Research Fellow at Christ's College, Cambridge! The Schmidt award is intended to catalyze new research directions and...