To support this workflow, ArchOnML creates a hierarchical database infrastructure, generates initial guess structures from user-provided xyz-files of the core structure and the desired substituents and parses the user-requested calculation settings into input files for one of the sup-ported QC program packages (currently Gaussian 12 or Orca ). These tasks can be executed by the IPython notebook labeled "01", where the interactive nature of IPython allows switching back and forth between running the external QC programs and generating follow-up calculation inputs.