As shown in Figure in the main text, SpaiNN is built in a modular way. The first pipeline is the data pipeline that consists of two primary components: i) the creation of a SpaiNN data base, and ii) the PyTorch data base interface and data loader. The latter component is essentially an extension of the AtomsDataModule from SchNetPack 2.0. It incorporates a multi-state statistics option, allowing the calculation of mean values and standard deviations for multiple electronic states. We will first delve into the details of the data base aspects, followed by a brief explanation of the datamodule and how we expanded the pre-and postprocessing functions to accommodate multiple electronic states.