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pymatgen

Analyze crystal structures and materials using Python libraries.

13|3|Updated Jun 10, 2026
Search Tags:#materials science#computational chemistry#electronic structure#materials project#phase diagram#crystal structure#surface analysis
One-click install
npx skills add https://github.com/tassiovale/claude-code-kit --skill pymatgen-tassiovale
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: pymatgen
Source: https://github.com/tassiovale/claude-code-kit/tree/main/skills/pymatgen
Command: npx skills add https://github.com/tassiovale/claude-code-kit --skill pymatgen-tassiovale

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pymatgen, mp-api, pypdf2dict, pdf2image, VASP, Gaussian, Quantum ESPRESSO, LAMMPS, CP2K, ABINIT, Q-Chem, Exciting, LMTO, ATAT, Phonopy, ASE, Zeo++, BabelMolAdaptor, and includes scripts (resource) and references (resource) and assets (resource) components.

What problem does it solve?

This Skill enables the analysis of materials, such as creating, analyzing, and manipulating crystal structures and molecules, computing phase diagrams, analyzing electronic structure, generating surfaces, and accessing the Materials Project database programmatically.

Core Features & Use Cases

  • Crystal Structure Operations: Create, analyze, and manipulate crystal structures and molecules.
  • File Format Conversion: Convert between 100+ file formats.
  • Structure Analysis: Analyze symmetry, coordination environments, phase diagrams, and thermodynamics.
  • Electronic Structure Analysis: Analyze band structures, density of states, and electronic properties.
  • Surface and Interface Analysis: Generate slabs, analyze surfaces, and study interfaces.
  • Materials Project Integration: Access the Materials Project database programmatically.
  • Computational Workflow Setup: Set up calculations for various electronic structure codes.
  • Use Case: Conduct high-throughput computational workflows for materials discovery.

Quick Start

Run the following command to extract the structure from a CIF file:

python scripts/structure_converter.py input_file.cif --format structure.cif

Frequently Asked Questions about pymatgen

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

FAQPage Schema
How do I convert a CIF file to other crystal structure formats using Python?▼

You can convert a CIF file to other crystal structure formats by running the structure_converter.py script, which supports conversion between over 100 file formats for crystal structures and molecules.

How do I access the Materials Project database programmatically for materials discovery?▼

You can access the Materials Project database programmatically using the mp-api Python library to retrieve crystal structures, phase diagrams, and thermodynamic data for computational materials science workflows.

Can I set up VASP and Quantum ESPRESSO calculations for electronic structure analysis in Python?▼

Yes, you can set up computational workflows for VASP, Quantum ESPRESSO, Gaussian, and other electronic structure codes to analyze band structures, density of states, and electronic properties.

What's the best way to generate and analyze crystal surfaces and interfaces in Python?▼

The pymatgen library provides surface and interface analysis capabilities, allowing you to generate slabs, analyze surfaces, and study interface properties for computational materials science research.

Does this Skill support phase diagram and thermodynamic analysis for crystal structures?▼

Yes, the Skill analyzes symmetry, coordination environments, phase diagrams, and thermodynamics of crystal structures using Python libraries for materials science research.

How do I compute electronic structure properties like band structures and density of states?▼

You can compute and analyze electronic structure properties including band structures and density of states by setting up calculations with supported codes like VASP, ABINIT, or Q-Chem through Python workflows.

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