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

Published in The Journal of Physical Chemistry C, 2025

Recommended citation: Joseph Musielewicz*, Brook Wander*, Raffaele Cheula, and John R. Kitchin "Accessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis" J. Phys. Chem. C 129, 3510-3521 (2025). https://doi.org/10.1021/acs.jpcc.4c07477