I’m interested in created Pourbaix diagrams that accurately account for transition metals that have been complexed and the associated changes in reduction potential. Does the current Pourbaix functionality in pymatgen support something like this that goes beyond just basic elemental analysis in the pourbaix?
Yes, the current pourbaix functionality supports the arbitrary provisioning of solid and ion entries to be compared against each other. IonEntries are a bit of a misnomer, since they don’t necessarily need to be charged, they can be an arbitrary aqueous species. You’ll need to be able to express the standard gibbs free energy of formation at 0 V vs. SHE, and I think you can just invoke IonEntry.