mat-pourbaix-diagram

What problem does it solve?

This Skill calculates thermodynamically consistent Pourbaix (pH–voltage) diagrams to determine aqueous electrochemical stability domains for materials.

Core Features & Use Cases

• Water-corrected thermodynamic consistency: Applies Persson et al. (2012) water correction by calibrating MLIP solid energies with aqueous free-energy scales (SHE reference).
• Two input pathways: Generate diagrams from Materials Project entries (baseline) or from MLIP-relaxed solid structures (MLIP-calculated workflow).
• Automated referencing: Loads missing elemental reference energies via the elemental-energies skill and uses a checkpoint-matched resources/h2o_energies.json H2O correction (with fallback to relaxed H2O if needed).
• Scripted outputs for interpretation: Produces the Pourbaix plot plus stable_entries.json for the pH/voltage stability regions.

Quick Start

Calculate a water-corrected Pourbaix diagram for Zn using MLIP-relaxed solids by running calculate_pourbaix.py with your relaxed_solids directory and target element.