Dataset and trained EANN potential for "First Principles Reactive Flux Theory for Surface Reactions Revealing Multiple Channels and Recrossing Dynamics"

This record contains the training and test datasets and the trained EANN potential used in the study "First Principles Reactive Flux Theory for Surface Reactions Revealing Multiple Channels and Recrossing Dynamics". Files: dataset.tar.gz: Training dataset (90%) and test dataset (10%) used for developing the EANN potential energy surface. trained_pes.tar.gz: Trained EANN potential.