Pourbaix Diagram

Goal

To calculate thermodynamically consistent Pourbaix (pH-voltage) diagrams for assessing the aqueous electrochemical stability of materials. This skill uses Machine Learning Interatomic Potentials (MLIPs) for solid phase energies combined with Materials Project data for aqueous species, following the rigorous methodology of Persson et al. (2012)¹.

Applications:

• Alkaline-stable solid-state electrolytes (Li-air batteries)
• Corrosion-resistant materials
• Aqueous battery electrodes
• Electrochemical stability screening

Features

• Automated Referenced: Fetches elemental energies from elemental-energies skill to fill missing terminal entries (e.g., if you relaxed LiCoO2 but forgot Li metal, it will be auto-loaded).
• H2O Reference: Checks resources/h2o_energies.json values matching the MLIP checkpoint. If found, uses this pre-calculated energy. If not found, falls back to look for H2O relaxation in the --relaxed_solids directory.
• MP2020 Compatibility: Automatically detects if compatibility corrections are needed via gga-ggau-mixed-mlips.yaml.

Background