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 pymatgen-aiskillstore-marketplace --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
Guides an AI to perform materials science tasks using pymatgen, including creating and manipulating crystal structures, converting file formats, analyzing symmetry and coordination, building phase diagrams, analyzing electronic structure (bands and DOS), generating surfaces and interfaces, accessing the Materials Project database, and setting up computational workflows across codes like VASP, Gaussian, and Quantum ESPRESSO. It outlines a broad set of capabilities and examples for typical operations and workflows.
How it works
Provides concrete code examples and scripts to:
- Read and write structures from files, create structures from scratch, and transform structures (supercells, substitutions, primitive cells).
- Convert between 100+ file formats via Structure.from_file, to(filename=).
- Analyze symmetry and coordination, export analysis via example scripts.
- Build phase diagrams from Materials Project entries and assess stability, with optional plotting.
- Analyze electronic structure: read band structures via Vasprun, compute band gaps, determine metallicity, and plot band structures and DOS.
- Generate slabs, Wulff shapes, and adsorption sites for surfaces and interfaces.
- Access the Materials Project database programmatically using MPRester for searches, structures, and band structures.
- Set up computational workflows for VASP, Gaussian, and Quantum ESPRESSO, including writing various input sets.
- Utilize advanced analyses like XRD patterns, elastic properties, and magnetic ordering transformations.
- Access bundled scripts for structure conversion, analysis, and phase diagram generation.
When to use it
Use when working with crystal structures or molecular systems, converting formats, analyzing symmetry or coordination, constructing phase diagrams, examining electronic structure data, generating surfaces/interfaces, accessing Materials Project data, or setting up high-throughput workflows across common computational codes.
What it can touch
Tools and scripts named in the skill include:
- MPCorresponding API usage (MPRester, mp_api.client)
- Structure, Lattice, Molecule, Composition classes
- File I/O and format conversion via Structure.from_file and Structure.to
- VASP-related I/O classes (Vasprun, BSPlotter, DosPlotter, MPRelaxSet, MPStaticSet, MPNonSCFSet)
- GaussianInput, PWInput for Gaussian and Quantum ESPRESSO
- XRDCalculator, ElasticTensor, MagOrderingTransformation
- SlabGenerator, WulffShape, AdsorbateSiteFinder
Caveats
Licensing noted as MIT. The skill enumerates many capabilities with example code; no guarantees of outcomes are stated beyond the examples. The content uses standard pymatgen APIs and typical workflows without asserting performance or results beyond code demonstrations.
# 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 uv pip install pymatgen With Materials Project API access uv pip install pymatgen mp-api Optional dependencies for extended functionality uv pip install pymatgen[analysis] # Additional analysis tools uv 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 pymatgen-aiskillstore-marketplace --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.