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pymatgen-materials

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Query materials properties and analyze crystals.

Education & Research#phase-diagram#materials-project#pymatgen#DFT#crystal-structure#symmetry-analysis#bandgap
Authorxjtulyc
Version1.0.0
Installs0

System Documentation

What problem does it solve?

It helps researchers rapidly analyze crystal structures and compute science-ready results by combining structure manipulation, symmetry analysis, and Materials Project property lookups.

Core Features & Use Cases

  • Crystal structure manipulation: Load crystals from CIF/POSCAR/XYZ, build supercells, apply substitutions, and transform structures.
  • Materials Project API queries: Retrieve band gap, DOS-related info, formation energy, and stability metrics like e_above_hull.
  • Phase diagrams and symmetry analysis: Construct phase diagrams for stability in composition space and determine space-group symmetry with conventional/primitive cells.
  • When to use: Comparing candidate polymorphs, screening materials for stability, and preparing inputs for downstream DFT workflows using pymatgen objects and MP-derived data.

Quick Start

Use this skill to analyze the stability and symmetry of a Materials Project candidate by querying its properties and generating a phase-diagram-ready workflow for crystal structures.

Dependency Matrix

Required Modules

None required

Components

Standard package

💻 Claude Code Installation

Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.

Please help me install this Skill:
Name: pymatgen-materials
Download link: https://github.com/xjtulyc/awesome-rosetta-skills/archive/main.zip#pymatgen-materials

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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