pymatgen
Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.
Profile →npx skills add majiayu000/claude-skill-registry --skill scientific-pkg-pymatgen --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
What it does
Provides a broad, code-driven toolkit for materials analysis including structure creation and manipulation, file format conversion, symmetry analysis, phase diagram construction, electronic structure analysis (band structure, DOS), surface/interface generation, and integration with Materials Project. It supports programmatic access to materials data and facilitates setting up computational workflows across multiple codes.
How it works
- Reads structures from files with automatic format detection and can create structures from scratch or from space groups.
- Performs transformations like creating supercells, substituting elements, and obtaining primitive/conventional cells.
- Converts between 100+ file formats using methods like Structure.from_file and struct.to, and provides an optional script for batch conversions via python scripts/structure_converter.py.
- Analyzes symmetry and coordination via SpacegroupAnalyzer and CrystalNN, and can export or print space group info and coordination data.
- Builds phase diagrams using entries from Materials Project via MPRester, and can plot diagrams with PDPlotter.
- Analyzes electronic structure through VASP outputs (Vasprun), computes band gaps, and can plot band structures and DOS using BSPlotter and DosPlotter.
- Generates surfaces/slabs with SlabGenerator, constructs Wulff shapes with WulffShape, and finds adsorption sites with AdsorbateSiteFinder.
- Accesses Materials Project database programmatically to search materials, retrieve structures, band structures, and entries for phase diagrams using MPRester.
- Supports computational workflow setup for VASP (MPRelaxSet, MPStaticSet, MPNonSCFSet) and can prepare inputs for Gaussian and Quantum ESPRESSO.
When to use it
- When working with crystal structures or molecular systems in materials science
- When converting between structure file formats (CIF, POSCAR, XYZ, etc.)
- When analyzing symmetry, space groups, or coordination environments
- When constructing phase diagrams or assessing thermodynamic stability
- When analyzing electronic structure data (band gaps, DOS, band structures)
- When generating surfaces, slabs, or studying interfaces
- When accessing the Materials Project database programmatically
- When setting up high-throughput computational workflows
- When analyzing diffusion, magnetism, or mechanical properties
- When working with VASP, Gaussian, Quantum ESPRESSO, or other codes
What it can touch
- Uses the Materials Project API via MPRester for data access
- Interacts with files on disk through Structure, Vasprun, and IO wrappers
- Scripted workflows refer to scripts in the repo such as structure_converter.py, structure_analyzer.py, phase_diagram_generator.py
Caveats
- License: MIT
- Requires external API keys for Materials Project access (MP_API_KEY) and network access for MPRester usage
- Documentation references provided in the skill indicate extensive modules; no guarantees of specific outputs are stated
# Pymatgen - Python Materials Genomics ## Overview Pymatgen is a comprehensive Python library for materials analysis that powers the Materials Project. Create, analyze, and manipulate crystal structures and molecules, compute phase diagrams and thermodynamic properties, analyze electronic structure (band structures, DOS), generate surfaces and interfaces, and access Materials Project's database of computed materials. Supports 100+ file formats from various computational codes. ## When to Use This Skill This skill should be used when: - Working with crystal structures or molecular systems in materials science - Converting between structure file formats (CIF, POSCAR, XYZ, etc.) - Analyzing symmetry, space groups, or coordination environments - Computing phase diagrams or assessing thermodynamic stability - Analyzing electronic structure data (band gaps, DOS, band structures) - Generating surfaces, slabs, or studying interfaces - Accessing the Materials Project database programmatically - Setting up high-throughput computational workflows - Analyzing diffusion, magnetism, or mechanical properties - Working with VASP, Gaussian, Quantum ESPRESSO, or other computational codes ## Quick St
- Overview
- When to Use This Skill
- Quick Start Guide
- Installation
- Basic Structure Operations
- Materials Project Integration
- Core Capabilities
- 1. Structure Creation and Manipulation
- 2. File Format Conversion
- 3. Structure Analysis and Symmetry
- 4. Phase Diagrams and Thermodynamics
- 5. Electronic Structure Analysis
- 6. Surface and Interface Analysis
- 7. Materials Project Database Access
Core pymatgen pip install pymatgen With Materials Project API access pip install pymatgen mp-api Optional dependencies for extended functionality pip install pymatgen[analysis] # Additional analysis tools pip install pymatgen[vis] # Visualization tools Set up API key export MP_API_KEY="your_api_key_here" Single file conversion
What does the pymatgen skill do?
Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.
How do I install it?
Run `npx skills add majiayu000/claude-skill-registry --skill scientific-pkg-pymatgen --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From majiayu000/claude-skill-registry, a repository with 534 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.