skip to content

Materials Theory Group

 
In-browser cloud-hosted AIRSS examples available

Materials Theory Group member and PhD student Bonan Zhu has created an interactive online environment for the ab initio random structure searching (AIRSS) code.

The environment uses binder and allows a user to access and run selected examples from the AIRSS code in-browser.

You can access the in-browser interface, and try it yourself here: https://mybinder.org/v2/gl/airss%2Fairss-demo/master?urlpath=terminals/1

Note that it may take a few minutes to build the AIRSS image and deploy it. Once you have command line access, standard bash commands like ls, more and cd can be used to navigate the example directories. Each example contains a README file explaining how to run it.

The AIRSS code implements the random-structure-searching approach to structure prediction, as developed by Pickard and Needs. As well as the online examples above, you can also download and build the full AIRSS code, which is available under the GPL 2.0 licence.

binder uses sponsorship from Google Cloud and OVH.

Latest news

Visualising potential energy surfaces using dimensionality reduction

25 November 2021

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

1 July 2021

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...