/tools/easyunfold

easyunfold

SMTG-Bham/easyunfold

59 stars15 forksPythonWebsiteAdded February 4, 2026
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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