A SpaiNN data base can be created using GenerateDB or ConvertDB: The purpose of GenerateDB is to generate a SpaiNN-type data base in the Atomic Simulation Environment (ASE) format. This data base is generated based on the output of SHARC, 2 which includes relevant information such as Hamiltonian, transition dipole moment matrices, and nonadiabatic coupling vectors (NACs) obtained from a QM.out file, if created with SHARC. The respective database is essentially an ASE database , but there are certain requirements for metadata information and the dimensions in which the quantum chemical properties are stored to enable a smooth interface with SchNetPack 2.0. Scalar and vectorial quantum chemical properties are stored in a shape of (N a × N k ) or (N a × N k × 3), respectively, where N k refers to the number electronic states (N S ) or couplings between them, N C = 0.5 • N S • (N S -1). For atomistic properties (e.g., forces and non-adiabatic couplings), N a refers to the number of atoms, while for collective properties (e.g., energy and transition dipole moments) N a = 1.