NAMD LZBL Trajectories of All-trans-1,3,5-Hexatriene employing our MLIP-MRCI model

This dataset contains 200 nonadiabatic molecular dynamics (NAMD) trajectories of all-trans-1,3,5-hexatriene simulated using a machine learning interatomic potential (MLIP) trained on MR-CISD energies and gradients. Each trajectory runs up to 800 fs with a time step of 0.2 fs. The data is associated with the paper: A Data-Efficient Machine-Learning Approach for Modeling the Photodynamics of All-trans Hexatriene based on Multireference Configuration Interaction Calculations.