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

A JAX-based Differentiable Density Functional Theory Framework for Materials

An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.

High-throughput .cif analysis made easy. DOI: https://doi.org/10.21105/joss.07205

Scripts for processing CASTEP output files.

Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.