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mat-pourbaix-diagram

Calculates Pourbaix stability diagrams combining MLIP solid energies with Materials Project aqueous ion data.

144|21|Updated Jan 8, 2026
Search Tags:#pymatgen#materials project#mlip#pourbaix diagram#electrochemical stability#water correction
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-pourbaix-diagram
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-pourbaix-diagram
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-pourbaix-diagram
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-pourbaix-diagram

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires mp_api, pymatgen, numpy, yaml, and includes scripts (resource) and references (resource) components.

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.

Frequently Asked Questions about mat-pourbaix-diagram

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I calculate a Pourbaix diagram from MLIP-relaxed solid structures?▼

To calculate a Pourbaix diagram from MLIP-relaxed solids, run the calculation script with your relaxed structures directory and target element. The Skill combines MLIP solid energies with Materials Project aqueous ion energies using a water correction scheme.

What is the water correction scheme used for electrochemical stability diagrams?▼

The water correction scheme calibrates MLIP solid energies with aqueous free-energy scales using the SHE reference. It applies the Persson et al. (2012) water correction via a checkpoint-matched H2O energy file to ensure thermodynamic consistency.

Do I need an MP_API_KEY to generate pH-voltage stability domains?▼

Yes, an MP_API_KEY is required to generate pH-voltage stability domains. The Skill loads missing elemental reference energies and aqueous ion energies from the Materials Project database to construct the Pourbaix diagram.

Can I use pymatgen to plot Pourbaix stability for multicomponent systems?▼

Yes, you can use pymatgen to plot Pourbaix stability for multicomponent systems. The Skill utilizes pymatgen's PourbaixDiagram and PourbaixPlotter to calculate and visualize stability domains across pH and voltage ranges for metals and multicomponent systems.

Does this approach support MP-only workflows without MLIP relaxation?▼

Yes, this approach supports MP-only workflows without MLIP relaxation. You can generate baseline diagrams directly from Materials Project entries, or use the MLIP-relaxed workflow for calculated solid energies with optional MP2020 compatibility handling.

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