Density-functional toolkit

decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations

An equivalent circuit model (ECM) for a battery cell, module, and pack

Multiresolution Adaptive Numerical Environment for Scientific Simulation

Matplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.

SchNetPack - Deep Neural Networks for Atomistic Systems

i-PI: a universal force engine

PRinceton Orbital-Free Electronic Structure Software

APDFT calculates quantumchemical results for many molecules at once.