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

Published in arXiv, 2024

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"; preprint arXiv:2410.01650 (2024). https://arxiv.org/abs/2410.01650