To quickly integrate simulators (e.g., XTB, ABINIT, BigDFT, LAMMPS, etc.) and use them in Python within SAMSON, you can use the Atomic Simulation Environment (ASE) package. This allows you to perform interactive and scripted calculations, simulate chemical reactions, etc.
More information at https://documentation.samson-connect.net/scripting/latest/docs/examples/Example_ASE.html.
