GIMS: Graphical interface for materials simulations

A universal force engine interface written in Python

FHI-vibes: A python package for the vibrational properties of solids from first principles

Atomic Simulation Environment

Pymatgen (Python Materials Genomics)

Cc4s: Coupled Cluster for Solids

Object-oriented Python library to analyze trajectories from molecular dynamics simulations

deltaSCF-aims

Core level spectroscopy simulation methods in FHI-aims

GAtor: A genetic algorithm for structure prediction of molecular crystals

BOSS: Active learning technique for global exploration of energy and property phase space, and for accelerated structure determination

effmass

effmass: Python package for calculating various definitions of effective mass from the electronic bandstructure of a semiconducting material.

SEAMM: User-friendly software package for the atomistic simulations of organic molecules, biological systems, fluids, synthetic polymers, and materials such as metals and metal oxides, semiconductors, ceramics and alloys.