Constructing workflows

This chapter illustrates how Jupyter notebooks can be used to create workflows to model chemical, physical, and physicochemical processes. A workflow combines a number of modules into a sequential task list, with tasks including, for example:

This chapter contains sections discussing:

• Building and visualizing a molecular structure, primarily using SMILES

• Optimizing the molecular structure

• Optimizing and visualizing the electronic structure

• Constructing a full workflow for modeling a chemical process — here exemplified by calculating the methane combustion energy