GPT4All: Run Local LLMs on Any Device. Open-source and available for commercial use.

cuDF - GPU DataFrame Library

Fast Open-Source Search & Clustering engine × for Vectors & 🔜 Strings × in C++, C, Python, JavaScript, Rust, Java, Objective-C, Swift, C#, GoLang, and Wolfram 🔍

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

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

n2p2 - A Neural Network Potential Package

Atomify - a realtime LAMMPS visualizer

Ab initio simulator for thermal transport and lattice anharmonicity

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.

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

A many-body extension of the FLARE code.

iRASPA for linux and windows