SchNetPack - Deep Neural Networks for Atomistic Systems

Data mining for materials science

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Course on topology in condensed matter

WannierTools: An open-source software package for novel topological materials. Full documentation:

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

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

Matbench: Benchmarks for materials science property prediction

Mirror of the Kwant project https://gitlab.kwant-project.org/kwant/kwant

Exact diagonalization, Lehmann's representation, Two-particle Green's functions

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

julia package for working with Keldysh Green's functions

Schrodinger-Poisson solver in 1D demonstrator

A Julia code for performing exact diagonalization of fractional quantum Hall systems

An Exact Diagonalization Code for the 1D & 2D Hubbard Model

Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

Condensed matter physics, strong correlations, dual fermions

A quasi Monte Carlo inchworm impurity solver for multi-orbital models

A collection of fortran modules and routines to support quantum many-body calculations, with a strong focus on Dynamical Mean-Field Theory

Semi-empirical tight-binding computation of the electronic structure of semiconductors