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Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
Published on: October 6, 2023
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Preview of machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials
1Cell Press, 50 Hampshire St., Cambridge, MA, USA.
Patterns (New York, N.Y.)
|May 13, 2021
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.
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