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Preview of machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery.

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.

SUBMITTER: Callaghan S

PROVIDER: S-EPMC8085598 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature

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Preview of machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery.

Callaghan Sarah S

Patterns (New York, N.Y.) 20210409 4

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. ...[more]

PMID: 33982029

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