Beyond MD17: The Reactive xxMD Dataset

The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules. This dataset challenges existing Neural Force Field (NFF) models with broader nuclear configuration spaces that span reactant, transition state, product, and conical intersection regions, making it more chemically representative than its contemporaries.Key Features:Based on non-adiabatic dynamics, involving larger nuclear configuration space compared to previous datasets.Contains trajectories from four photo-sensitive molecules, each starting from an electronic excited state.Energies and forces computed using both multireference wave function theory and density functional theory.Samples reactant, transition state, product, and conical intersection regions of potential energy surfaces.Content:xxMD-CASSCF: This subset contains potential energies and forces for the first three electronic states of four molecules: azobenzene, dithiopehene, malonaldehyde, and stilbene.xxMD-DFT: Ground-state energies and forces re-computed using the M06 exchange-correlation functional for the trajectories in the xxMD-CASSCF subset.GitHub Repo: https://github.com/zpengmei/xxMD