SMTG-Bham/sumo

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

A Python library for electronic structure pre/post-processing

A toolkit for streamlined Quantum Espresso workflows—from input preparation to post-processing.

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

A toolkit for visualizations in materials informatics.

atomate2 is a library of computational materials science workflows

Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi surfaces, bands+DOS, Brillouin zones, etc.

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

Electronic transport properties from first-principles calculations