most citedAccessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis

2 citations · 2 across the 1 of their papers we have counts for

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cond-mat.mtrl-sci2025

Interpretable machine learned predictions of adsorption energies at the metal--oxide interface

Marius Juul Nielsen, Luuk H. E. Kempen, Julie de Neergaard Ravn +2

The conversion of to value-added compounds is an important part of the effort to store and reuse atmospheric emissions. Here we focus on $\mathrm{CO…

cond-mat.mtrl-sci2024★ 2 cited

Accessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis

Brook Wander, Joseph Musielewicz, Raffaele Cheula +1

Access to the potential energy Hessian enables determination of the Gibbs free energy, and certain approaches to transition state search and optimization. Here, we demonstrate that…