The Quantum MOF (QMOF) Database is a publicly available dataset of quantum-chemical properties for metal–organic frameworks (MOFs) and coordination polymers derived from high-throughput periodic density functional theory calculations.
A.S. Rosen, S.M. Iyer, D. Ray, Z. Yao, A. Aspuru-Guzik, L. Gagliardi, J.M. Notestein, R.Q. Snurr. "Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery", Matter, 4, 1578-1597 (2021). DOI: 10.1016/j.matt.2021.02.015.
metal–organic frameworks, coordination polymers, high-throughput,
Curator: laiwei.cool@gmail.com