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Adsorb-Agent: Autonomous Identification of Stable Adsorption Configurations via Large Language Model Agent

Adsorption energy is a key reactivity descriptor in catalysis. Determining adsorption energy requires evaluating numerous adsorbate-catalyst configurations, making it computationally intensive. Current methods rely on exhaustive sampling, which does not...

cs.CLcond-mat.mtrl-sciComputer ScienceChemistryPhysics
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