AFLOW: Automatic-FLOW for Materials Discovery
OQMD: The Open Quantum Materials Database
Best of Atomistic Machine Learning: Open-Source Projects and Datasets
ASE (Atomic Simulation Environment): Python Modules for Setting Up, Manipulating, Running, Visualizing and Analyzing Atomistic Simulations
RDKit: Open-Source Cheminformatics Software
Pymatgen (Python Materials Genomics): Python Library for Materials Analysis
Gerbrand Ceder, Department of Materials Science and Engineering at the University of California, Berkeley
Kristin Persson, Department of Materials Science and Engineering at the University of California, Berkeley
Alán Aspuru-Guzik, Department of Chemistry at the University of Toronto
Chris Wolverton, Department of Materials Science and Engineering at the Northwestern University
Rafael Gomez-Bombarelli at the Department of Materials Science and Engineering, MIT
Shyue Ping Ong at the Department of NanoEngineering, UC San Diego
한국과학기술연구원 계산과학연구센터
국가소재연구데이터센터 소재 연구데이터 플랫폼 (K-MDS)
한국재료연구원 재료디지털플랫폼연구본부 소재데이터센터
한국화학연구원 화학데이터기반연구센터