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mat-stability

Compute energy above the convex hull for materials using pymatgen.

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

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pymatgen, ase, matplotlib, mp-api, and includes scripts (resource) components.

What problem does it solve?

This Skill calculates a material’s 0K thermodynamic stability by computing its energy above the convex hull (E_hull) from competitor phases.

Core Features & Use Cases

  • Materials Project hull query: Retrieves stable phases in the full chemical system (including subsystems) at a specified thermodynamic level (e.g., r2SCAN/R2SCAN).
  • Uniform MLIP relaxation: Relaxes the target and all hull structures with the same MLIP model/settings to maintain energy consistency.
  • Convex hull construction & E_hull: Uses pymatgen phase diagram analysis to compute E_hull (meV/atom), decomposition products, and a stability label (STABLE/METASTABLE/UNSTABLE).
  • Optional electrochemical stability window (ECW): Computes intrinsic V_red and V_ox versus a chosen mobile ion using the electrochemical window logic.
  • Use Case: Evaluate whether a candidate solid electrolyte (or any compound) is thermodynamically stable against competing phases before deeper simulation or experiment.

Quick Start

Run the convex-hull stability workflow for LiFePO4 by querying the Materials Project hull, relaxing all hull structures with a consistent r2SCAN-level MLIP, and computing E_hull (and ECW if requested) into a JSON report.

Frequently Asked Questions about mat-stability

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

FAQPage Schema
How do I calculate the energy above the convex hull for a new material?▼

Convex hull stability is determined by retrieving Materials Project competitor phases, relaxing both the target and hull structures with a uniform MLIP, and computing the energy above the hull using pymatgen phase diagram analysis.

What is the best way to assess the metastability of solid electrolyte candidates?▼

Assess solid electrolyte metastability by computing the material's E_hull against competing phases in the full chemical space, which classifies the compound as stable, metastable, or unstable based on 0K thermodynamic stability.

Can I estimate the electrochemical stability window for a specific mobile ion using Materials Project data?▼

Yes, you can estimate the electrochemical stability window by applying optional electrochemical window calculations to the constructed hull, which computes intrinsic V_red and V_ox versus a chosen mobile ion while enforcing thermodynamic consistency constraints.

Does this convex hull calculation support r2SCAN-level thermodynamic data from the Materials Project?▼

Yes, the hull query supports retrieving stable phases in the full chemical system at a specified thermodynamic level such as r2SCAN, ensuring the phase diagram analysis matches your desired level of theory.

Why do I need to relax hull structures with an MLIP before computing E_hull?▼

You need to perform uniform MLIP relaxation on both the target and hull structures to maintain energy consistency across all entries before constructing the phase diagram and computing the final E_hull values.

Do I need pymatgen and ASE dependencies installed to compute decomposition products?▼

Yes, you need pymatgen for phase diagram analysis to compute decomposition products and E_hull, along with ASE and mp-api for structure handling and querying the Materials Project database.

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