OMNI-P2x materials

Dataset related to the manuscript "OMNI-P2x: A Universal neural network potential for excited-state simulations", DOI:10.1038/s41467-026-71380-5 Contains the following: Structures of the 500k azobenzene derivatives used in the screening process: "azb_generated.tar.gz"Results of TD-DFT/B3LYP calculations for azobenzene derivatives: DFT_azobenzenes.zipExample 1000 trajectories of fulvene NAMD propagationInitial conditions for the 10k fulvene trajectories