CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
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Ithaca: Cornell University Library, arXiv.org
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English
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Ithaca: Cornell University Library, arXiv.org
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Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural network potential trained on the OC20 dataset, a related but different task, is able to find transition states energetically similar (within 0.1 eV) to density functional theor...
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CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
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TN_cdi_proquest_journals_3051510822
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_3051510822
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2331-8422
