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.

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.

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.