Condensed Matter Python Packages

matminer

Data mining for materials science

sisl

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

matbench

Matbench: Benchmarks for materials science property prediction

pyerrors

Error propagation and statistical analysis for Monte Carlo simulations in lattice QCD and statistical mechanics using autograd.

pybinding

Scientific Python package for tight-binding calculations in solid state physics

sshcustodian

A modification to the Custodian class in custodian (github.com/materialsproject/custodian) to allow for copying the temp_dir to other compute nodes via ssh.

spindefectsim

A modular Python framework for simulating quantum spin defects, ODMR, and sensing protocols. Supports ensemble modelling, electric and magnetic fields, and magnetometry workflows for research in AMO and condensed matter physics.

dirac-wavepacket

Python package for time-dependent wave-packet transport in 2D Dirac and Weyl systems. Supports tilted, anisotropic cones, arbitrary barrier geometries, valley chirality, and intervalley coupling via a split-operator Fourier scheme on a uniform grid.