openalexZenodo (CERN European Organization for Nuclear Research)
Trained neural network potential models for Algorithmic first-principles reaction discovery uncovers overlooked cubane transformations
Wataru Matsuoka, Taihei Oki, Kosaku Tanaka, Ren Yamada, Ruben Staub, Alexandre Varnek, et al.
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 calculati…
Also available via: European Organization for Nuclear Research