pymatgen

1# Pymatgen - Python Materials Genomics
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3## Overview
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5Pymatgen 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.
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7## When to Use This Skill
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9This skill should be used when:
10- Working with crystal structures or molecular systems in materials science
11- Converting between structure file formats (CIF, POSCAR, XYZ, etc.)
12- Analyzing symmetry, space groups, or coordination environments
13- Computing phase diagrams or assessing thermodynamic stability
14- Analyzing electronic structure data (band gaps, DOS, band structures)
15- Generating surfaces, slabs, or studying interfaces
16- Accessing the Materials Project database programmatically
17- Setting up high-throughput computational workflows
18- Analyzing diffusion, magnetism, or mechanical properties
19- Working with VASP, Gaussian, Quantum ESPRESSO, or other computational codes
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21## Quick Start Guide
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23### Installation
24 
25```bash
26# Core pymatgen
27uv pip install pymatgen
28 
29# With Materials Project API access
30uv pip install pymatgen mp-api
31 
32# Optional dependencies for extended functionality
33uv pip install pymatgen[analysis]  # Additional analysis tools
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