atomate2

NIST's open-source platform for data-driven atomistic materials design, integrating DFT datasets (JARVIS-DFT), machine learning property prediction (JARVIS-ML), and a comprehensive leaderboard for benchmarking materials AI methods across the periodic table (384+ stars)

General purpose tools for high-throughput catalysis.

Quantum chemisttry web platform that brings all the necessary tools to perform quantum chemistry in a user-friendly web interface.

A library and command-line tool for building and analyzing complex homogeneous microkinetic models from quantum chemistry calculations, with support for quasi-harmonic thermochemistry, quantum tunnelling corrections, molecular symmetries and more.

Open-source LLM-powered R&D agent framework automating data-driven AI solution building through automated research, development, and evolution; achieves top open-source performance on MLE-Bench with dual Researcher-Developer agents and supports research copilot, data mining, Kaggle, and quant R&D workflows (13.6K+ stars, MIT License, 2025-2026)