AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable machine learni...
AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable 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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Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low-energy adsorbate-surfac...
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AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable machine learning potentials
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TN_cdi_doaj_primary_oai_doaj_org_article_f25b837e1ba548f09ed9d05d5c3bea76
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_f25b837e1ba548f09ed9d05d5c3bea76
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ISSN
2057-3960
E-ISSN
2057-3960
DOI
10.1038/s41524-023-01121-5
