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pymatgen

Analyze crystal structures and generate symmetry, coordination, and phase stability insights.

21|2|Updated Dec 8, 2025
Search Tags:#pymatgen#symmetry#materials science#electronic structure#phase diagrams#crystal structure analysis#materials project api
One-click install
npx skills add https://github.com/silverstein/claude-scientific-skills-desktop --skill pymatgen-silverstein
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: pymatgen
Source: https://github.com/silverstein/claude-scientific-skills-desktop/tree/main/corpus/pymatgen
Command: npx skills add https://github.com/silverstein/claude-scientific-skills-desktop --skill pymatgen-silverstein

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) and references (resource) components.

What problem does it solve?

Pymatgen eliminates the repetitive, error-prone manual effort of parsing crystal structure files and performing standard materials-analysis tasks, so you can get from raw structural data to scientifically useful results.

Core Features & Use Cases

  • Crystal structure handling & transformations: Create, read, manipulate, and convert structures across many formats, then apply common transformations like supercells, substitutions, and primitive/conventional cell operations.
  • Structure analysis: Compute space group/symmetry, symmetry-equivalent site groups, coordination environments, neighbor lists, and distance matrices.
  • Materials-science workflows: Build phase diagrams and evaluate stability, analyze electronic structure (band structure and DOS), and set up/interpret surface and interface analyses.
  • Materials Project integration: Retrieve structures and thermodynamic/electronic data using the Materials Project API for faster screening and validation.
  • Use Case: You have a CIF/POSCAR for a candidate compound and you need to determine its symmetry, check stability against nearby phases via a phase diagram, and then extract electronic-structure indicators like band gap and DOS features.

Quick Start

Use the pymatgen skill to analyze and summarize a structure file by requesting symmetry, coordination, and exported JSON results for the input structure.

Frequently Asked Questions about pymatgen

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

FAQPage Schema
How do I analyze a crystal structure from a CIF or POSCAR file to determine its symmetry and coordination?▼

To analyze a crystal structure, ingest your CIF or POSCAR file to compute space group symmetry, coordination environments, and neighbor lists. The skill reads structural data and outputs property insights for computational materials science workflows.

What's the best way to extract electronic structure indicators like band gap and DOS features?▼

The best way to extract electronic structure indicators is to execute band structure and DOS analysis modules. The skill processes electronic characteristics from input structures and generates structured outputs for computational materials analysis.

Do I need a Materials Project API key to perform phase diagram construction and stability checks?▼

You need a Materials Project API key for retrieving external thermodynamic data to construct phase diagrams. However, basic structure analysis tasks like symmetry and coordination calculations can be performed using only local structure files.

Can I apply supercell transformations and substitutions to molecular structures programmatically?▼

You can apply common transformations like supercells, substitutions, and primitive cell operations to structures. The skill manipulates and converts structures across many formats, enabling programmatic materials analysis without manual file editing.

Why use pymatgen for materials analysis instead of manually parsing crystal structure files?▼

Using pymatgen eliminates repetitive, error-prone manual effort of parsing crystal structure files. It standardizes format ingestion and performs symmetry, phase stability, and electronic analyses with structured outputs for scientifically useful results.

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