Preview of machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 33982029.
- Also identified by DOI 10.1016/j.patter.2021.100239 and PMC identifier 8085598.
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Abstract
Metal-organic frameworks (MOFs) are a class of chemical compounds used for the storage of gases such as hydrogen and carbon dioxide. They also have potential applications in gas purification, catalysis and as supercapacitors. A database of quantum-chemical properties for over 14,000 MOF structures (the "QMOF database") has been created and made available to the community along with code for machine learning and other related resources.