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

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 off-the-shelf pretrained Open Catalyst Project (OCP) machine learned potentials (MLPs) determine the Hessian with great...

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Bibliographic Details

Main Authors:	Wander, Brook, Musielewicz, Joseph, Cheula, Raffaele, Kitchin, John R
Format:	Journal Article
Language:	English
Published:	02-10-2024
Subjects:	Physics - Computational Physics Physics - Materials Science
Online Access:	Get full text
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