QMOF Database
The Quantum Metal–Organic Framework (QMOF) database contains quantum-chemical properties for over 14,000 experimental MOF crystal structures, computed using periodic density functional theory calculations.
Software Application
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Documentation
Publications
A. Rosen, S. Iyer, D. Ray, Z. Yao, A. Aspuru-Guzik, L. Gagliardi, et al. (2020): Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery with a New Electronic Structure Database. ChemRxiv. Preprint. DOI: 10.26434/chemrxiv.13147616.v1
CCS Contributor(s)
Software Contributions Supported by CCS award
Development of portions of this software was supported by CCS award.
Summary
This database contains quantum-chemical properties for over 14,000 experimental MOF crystal structures