SEAMM Tutorial 5: Looping over structures

This is the flowchart for SEAMM tutorial #5, which shows how to loop over structures and put key results in tables. Topics Covered: 1. Looping over input data. 2. Capturing key results in tables. 3. A start to understanding the energies produced by DFTB+ and other quantum chemistry codes. 4. Viewing a set of structures in an SDF file. The tutorial uses the following SMILES: CO CCO CCCO CC(O)C CS CCS CCCS CC(S)C however, this flowchart is quite general and can be used for other structures. The final table in the tutorial is as follows: Structure total energy (E_h) energy of formation (kJ/mol) methanol -6.523397 -242.734519 ethanol -8.997975 -274.559845 propan-1-ol -11.468303 -295.223184 propan-2-ol -11.471641 -303.988952 methanethiol -5.643340 -50.538614 ethanethiol -8.115706 -76.553701 propane-1-thiol -10.585702 -96.347049 propane-2-thiol -10.587082 -99.971550