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Surfaxe: Systematic surface calculations

Brlec, K; Davies, D; Scanlon, D; (2021) Surfaxe: Systematic surface calculations. Journal of Open Source Software , 6 (61) , Article 3171. 10.21105/joss.03171. Green open access

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Abstract

Surface science is key to understanding the properties of a wide range of materials for energy applications, from catalysts to solar cells to battery components. Computational modelling based on quantum mechanics is often used to calculate surface properties of materials, which in turn determine their stability and performance. The maturity of these “first-principles” methods, coupled with the huge amount of computational power accessible today, means they can now be used predictively in high-throughput screening workflows to suggest new materials for specific applications before they are synthesised. The surfaxe package provides a framework for such screening workflows, automating each stage of the process.

Type: Article
Title: Surfaxe: Systematic surface calculations
Open access status: An open access version is available from UCL Discovery
DOI: 10.21105/joss.03171
Publisher version: https://doi.org/10.21105/joss.03171
Language: English
Additional information: Authors of papers retain copyright and release the work under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10128651
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