Activity coefficient in calculations

Thank you very much for your useful apps.

My question is about calculation methods for POURBAIX diagram.

  1. Do you only calculate the diagram for ideal solutions? How about ions interactions?
  1. Is it possible to do offline calculations? How can I manually add data to database for new materials?
  1. Is it possible to see the codes of the program to understand the calculation method?

Thank you very much

1 Like

Here is a link to the paper that explains the Materials Project Pourbaix Diagram formalism. Additionally, here is a link to the Pymatgen Analysis Pourbaix Package documentation, and an example notebook showing how to generate a Pourbaix Diagram using the Materials API and Pymatgen. Let us know if you have other questions.

1 Like