Accelerated identification of equilibrium structures of multicomponent inorganic crystals using mach...
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials
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London: Nature Publishing Group UK
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English
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London: Nature Publishing Group UK
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The discovery of multicomponent inorganic compounds can provide direct solutions to scientific and engineering challenges, yet the vast uncharted material space dwarfs synthesis throughput. While the crystal structure prediction (CSP) may mitigate this frustration, the exponential complexity of CSP and expensive density functional theory (DFT) calc...
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Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials
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TN_cdi_doaj_primary_oai_doaj_org_article_6a49e8394f164e889c3a8de6d78bcaa3
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_6a49e8394f164e889c3a8de6d78bcaa3
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ISSN
2057-3960
E-ISSN
2057-3960
DOI
10.1038/s41524-022-00792-w
