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mat-phase-diagram

Retrieve Materials Project phase diagrams and visualize convex-hull stability.

144|21|Updated Jan 8, 2026
Search Tags:#data visualization#materials project#phase diagram#thermodynamic stability#convex hull#thermo type
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-phase-diagram
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-phase-diagram
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-phase-diagram
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-phase-diagram

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

This Skill retrieves pre-computed phase diagrams from the Materials Project so you can quickly assess thermodynamic stability and competing phases without running new DFT calculations.

Core Features & Use Cases

  • Phase diagram retrieval from Materials Project: Pulls convex-hull phase diagram data for a specified chemical system (e.g., Li-O, Li-Fe-P-O).
  • Thermo-type selection (DFT dataset): Supports Materials Project thermo types including GGA_GGA+U (default), R2SCAN, and GGA.
  • Visualization output: Optionally generates and saves a plot (convex hull with stable/unstable phases) alongside the JSON data export.
  • Use-case fit: Ideal for rapid materials discovery, stability screening, and preparing inputs to follow-on analysis (e.g., checking a specific formula’s distance to the hull).

Quick Start

Use the mat-phase-diagram skill to retrieve the Li-O phase diagram by asking it to output the result as li_o_pd.json and also generate li_o_pd.png.

Frequently Asked Questions about mat-phase-diagram

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

FAQPage Schema
How do I fetch a Materials Project phase diagram for a specific chemical system?▼

The Skill retrieves pre-computed convex-hull data for a hyphen-separated chemical system like Li-O or Li-Fe-P-O. It authenticates via MP_API_KEY and outputs JSON phase-diagram data for thermodynamic stability screening.

Can I visualize the convex hull and competing phases from the Materials Project?▼

Yes, you can optionally generate and save a convex hull plot showing stable and unstable competing phases. The visualization is rendered alongside the standard JSON phase-diagram data export.

Does this phase diagram retrieval support R2SCAN thermo data or only GGA calculations?▼

It supports GGA_GGA+U (default), R2SCAN, and GGA thermo types. You can specify the desired thermo_type option to retrieve the corresponding pre-computed DFT dataset for your chemical system.

Do I need an API key to retrieve thermodynamic stability data from the Materials Project?▼

Yes, you need a valid MP_API_KEY for authentication. This key allows the Skill to securely retrieve pre-computed thermodynamic stability and convex-hull phase diagram data.

What are the limitations of using pre-computed phase diagrams for materials discovery?▼

This approach relies on existing Materials Project data for the chosen thermo_type, meaning it cannot generate phase diagrams for chemical systems where MP data is absent. It skips running new DFT calculations.

How do I calculate a specific formula's distance to the convex hull using Materials Project data?▼

Retrieve the phase diagram JSON for your chemical system to assess thermodynamic stability and competing phases. This exported data serves as the input for follow-on analysis to calculate distance to the hull.

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