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carriercapture.jl

Julia package to compute trap-assisted electron and hole capture in semiconductors

doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

mcu

Modeling and Crystallographic Utilities

pyband

band plot using python matplotlib

pycdt

pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

sumo

Heavyweight plotting tools for ab initio calculations

syntax-highlighting-for-dft-codes

vasp_script

Useful scripts for VASP

vaspy

Manipulating VASP files with Python.