Pymatgen Python Packages

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.

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

structuregraph-helpers

Helpers for working with pymatgen structure graphs.

xrd-rust

Calculate powder XRD patterns based on XRDCalculator in pymatgen, but using Rust for certain parts, making it about > 10x faster.

matgraph-cli

Deep Learning toolkit for Materials Science. Predict properties (CGCNN, MEGNet, M3GNet), discover new materials (GNoME-inspired), simulate XRD, and serve via GraphQL API.

pymatgen-io-fleur

Pymatgen (https://pymatgen.org/) IO plugin for the LAPW code FLEUR (www.flapw.de)

pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

batoms

Python module for drawing and rendering beautiful atoms and molecules using Blender.

pyquestaal

Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.