materialsproject/pymatgen-analysis-defects

This add-on to pymatgen provides tools for analyzing diffusion in materials.

Defect structure-searching employing chemically-guided bond distortions

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.

atomate2 is a library of computational materials science workflows

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.

Tutorials for using the pymatgen library

A python library for calculating materials properties from the PES

Open-source library for analyzing the results produced by ABINIT

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov