Multiphysics Object Oriented Simulation Environment

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Kratos Multiphysics (A.K.A Kratos) is a framework for building parallel multi-disciplinary simulation software. Modularity, extensibility and HPC are the main objectives. Kratos has BSD license and…

DScribe is a python package for creating machine learning descriptors for atomistic systems.

n2p2 - A Neural Network Potential Package

ParaDiS (Parallel Dislocation Simulator) is a massively parallel Discrete Dislocation Dynamics simulation tool to simulate motion and interaction of large ensembles of dislocations

A command line tool written in Python/C++ for finding optimized SQS structures