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cond-mat.mtrl-sci2025★ 1 cited
Benchmarking Universal Machine Learning Interatomic Potentials for Supported Nanoparticles: Decoupling Energy Accuracy from Structural Exploration
Jiayan Xu, Abhirup Patra, Amar Deep Pathak +3
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves…
cond-mat.mtrl-sci2025★ 1 cited
Dynamic Metal-Support Interaction Dictates Cu Nanoparticle Sintering on AlO Surfaces
Jiayan Xu, Shreeja Das, Amar Deep Pathak +4
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three AlO$_…