Codes

Our group actively develops and contributes to open-source software. Much of the software we develop is designed to help manage, analyse, and intepret first-principles calculations. Some of the codes we develop and maintain are listed below. More information can be found on our GitHub page.

amset

An efficient framework for calculating electron scattering rates from first principles.

Code | Paper

atomate2

Computational workflows for high-throughput materials science.

Code

IFermi

Tools for the generation, analysis and visualisation of Fermi surfaces.

Code | Paper

sumo

Heavyweight plotting tools for ab initio calculations.

Code | Paper

robocrystallographer

Crystal structure text descriptions and analysis.

Code | Paper

materials-toolbox

A collection of small python and bash scripts to help with computational chemistry work.

Code

bapt

A script to plot publication-ready electronic band alignment diagrams.

Code