/tools/easyunfold
easyunfold
SMTG-Bham/easyunfold
summary
The `easyunfold` package simplifies the process of obtaining effective band structures from supercells, particularly in the context of defects and disorder in materials. It automates the generation of k-points and the unfolding of band structures, making it a useful tool for electronic structure analysis in computational chemistry.
description
Band structure unfolding made easy!
topics
ab-initiocomputational-chemistrycomputational-materials-sciencedefectsdftdisorderelectronic-structuresymmetry-breakingunfoldingvaspband-structure-unfolding
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