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pymatgen

Create and analyze crystal structures, phase diagrams, and electronic structure data.

Updated May 17, 2026
Search Tags:#materials science#electronic structure#phase diagrams#materials project#crystal structures
One-click install
npx skills add https://github.com/galeep/plugin-place --skill pymatgen-galeep
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: pymatgen
Source: https://github.com/galeep/plugin-place/tree/main/plugins/sci-materials-chemistry/skills/pymatgen
Command: npx skills add https://github.com/galeep/plugin-place --skill pymatgen-galeep

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pymatgen, mp-api, ase, openbabel, phonopy, lammps, quantum-espresso, abinit, cp2k, feff, lmto, exciting, aims, nwcchem, and includes scripts (resource) and references (resource) and assets (resource) components.

What problem does it solve?

This Skill provides a Python library for materials analysis, enabling the creation, analysis, and manipulation of crystal structures, phase diagrams, and electronic structure data.

Core Features & Use Cases

  • Crystal Structure Operations: Create, manipulate, and analyze crystal structures and molecules.
  • File Format Conversion: Convert between 100+ file formats.
  • Structure Analysis: Analyze symmetry, coordination, phase diagrams, thermodynamics, electronic structure, surfaces, interfaces, and magnetism.
  • Materials Project Integration: Access the Materials Project database programmatically.
  • Use Case: A materials scientist wants to analyze a new crystal structure, calculate its electronic structure, and determine its phase diagram. This skill can be used to create the structure, analyze its properties, and compare it to existing materials.

Quick Start

Use the pymatgen skill to analyze the crystal structure from the file 'POSCAR'.

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 POSCAR file for phase diagrams and electronic structure?▼

To analyze a crystal structure from a POSCAR file, you can create, manipulate, and analyze the structure to determine its symmetry, electronic structure, and phase diagrams. The tool supports 100+ file formats for structure operations.

Can I access the Materials Project database programmatically to compare existing materials?▼

Yes, you can access the Materials Project database programmatically. This allows you to retrieve existing materials data and compare it against your newly created or analyzed crystal structures.

Does this toolkit support file format conversion for quantum espresso and abinit outputs?▼

Yes, the toolkit supports file format conversion across 100+ formats, including outputs from quantum-espresso, abinit, cp2k, and other computational chemistry dependencies listed in its environment.

What is the best way to calculate thermodynamics and coordination environments for new materials?▼

The best way to calculate thermodynamics and coordination environments is by using the structure analysis features. This enables you to directly analyze symmetry, coordination, thermodynamics, and phase diagrams from your input structures.

Do I need additional packages installed to generate plots for electronic structure analysis?▼

Yes, you need pymatgen along with additional packages for analysis and plotting. The environment requires dependencies like mp-api, ase, and phonopy to fully support electronic structure and thermodynamics operations.

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