pymatgen-analysis
CommunityUnified pymatgen analyses for materials data
Data & Analytics#phase-diagram#pymatgen#materials-science#diffraction#surfaces#pourbaix#structure-matching
AuthorHongyu-yu
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This skill consolidates a broad set of pymatgen.analysis tasks (phase diagrams, Pourbaix diagrams, chemical-potential analyses, structure matching, surfaces/interfaces, diffraction, elasticity, magnetism, and related analyses) into a single, activatable module for materials research.
Core Features & Use Cases
- Thermodynamic diagrams: Phase diagrams, Pourbaix plots, and grand potential analyses.
- Structure analysis: Matching, local environments, and coordination analysis.
- Surfaces and interfaces: Slab generation, Wulff shapes, surface properties, and diffusion-related utilities.
- Data workflows: Load MP entries, perform analyses, and visualize results with minimal context switches.
- Use Case: A researcher quickly builds a phase diagram for a chemistry system, generates a Pourbaix diagram, and matches a structure to a known prototype in one session.
Quick Start
Clone or load the skill directory and run the included scripts to load pymatgen.analysis workflows into your AI context.
Dependency Matrix
Required Modules
pymatgenmp_apinumpymatplotlibpandas
Components
scriptsreferences
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: pymatgen-analysis Download link: https://github.com/Hongyu-yu/matsci-ai-skills/archive/main.zip#pymatgen-analysis Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
Agent Skills Search Helper
Install a tiny helper to your Agent, search and equip skill from 510,000+ vetted skills library on demand.