Assessing the Transferability of General-Purpose MachineLearning Interatomic Potentials for Heterogeneous Catalysis with HetCat26

Alexandre Peuch, Giaan Kler-Young, Kaifeng Niu +4

Foundation machine learning interatomic potentials (MLIPs) promise near-density functional theory (DFT) accuracy across broad areas of chemistry and materials science. However, the…