HORM provides 1.84 million DFT Hessians for reactive organic molecules, and Hessian-informed training reduces Hessian errors and improves transition state search in benchmarked MLIPs.
Chemical reaction networks and opportunities for machine learning
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HORM: A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials
HORM provides 1.84 million DFT Hessians for reactive organic molecules, and Hessian-informed training reduces Hessian errors and improves transition state search in benchmarked MLIPs.