The data consists of several NumPy arrays saved in the binary format (npy files) with a total size of 108 MB. The details of these files are listed below. Filename and path Description training/azo_R.npy Coordinates for training training/azo_Z.npy Atomic indices for training training/azo_E.npy Molecular energies for training training/azo_D.npy Transition dipoles for training training/azo_ScaledNACR.npy Non-adiabatic coupling vectors scaled by energy difference for training scan/azo_R.npy Coordinates for PES scan scan/azo_Z.npy Atomic indices for PES scan scan/azo_E.npy Molecular energies for PES scan scan/azo_D.npy Transition dipoles for PES scan scan/azo_ScaledNACR.npy Non-adiabatic coupling vectors scaled by energy difference for PES scan spectrum/azo_R.npy Coordinates for spectrum calculations spectrum/azo_Z.npy Atomic indices for spectrum calculations spectrum/azo_E.npy Molecular energies for spectrum calculations spectrum/azo_D.npy Transition dipoles for spectrum calculation

{"references": ["https://arxiv.org/abs/2306.02523"]}

The dataset is open-sourced under LA-UR-23-30660.