Trained neural network potential models for Algorithmic first-principles reaction discovery uncovers overlooked cubane transformations

This dataset contains the neural network potential (NNP) models used in the associated manuscript, including standalone executables and the Python interface for Au-, Ag-, and Cu-catalyzed systems. The models can be used together with the VLA-PRO package to reproduce the calculations reported in the manuscript. Installation instructions, example calculations, and expected outputs are provided in the accompanying README files.