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pymatgen

Analyze, convert, and query materials science data with pymatgen.

Updated May 10, 2026
Search Tags:#workflow#database#analysis#structure#materials#format conversion#electronic
One-click install
npx skills add https://github.com/Imad-Oute/ResearchForge --skill pymatgen-imad-oute
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: pymatgen
Source: https://github.com/Imad-Oute/ResearchForge/tree/main/OpenSource-Projects/claude-scientific-skills/scientific-skills/pymatgen
Command: npx skills add https://github.com/Imad-Oute/ResearchForge --skill pymatgen-imad-oute

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pymatgen, mp-api, and includes scripts (resource) and references (resource) components.

What problem does it solve?

This Skill provides comprehensive tools for analyzing, converting, and managing materials science data, enabling researchers to perform in-depth structural and electronic analyses efficiently.

Core Features & Use Cases

  • Structure and File Format Conversion: Read, write, and convert over 100 crystallographic and molecular formats.
  • Materials Database Access: Programmatically query the Materials Project for structures, stability, and electronic properties.
  • Structure Analysis: Calculate symmetry, coordination, phase diagrams, and electronic structures like band gaps and DOS.
  • Workflow Automation: Set up high-throughput calculations and data processing pipelines.
  • Use Case: A researcher uploads a CIF file, analyzes its symmetry and electronic properties, and converts it into VASP input files for simulations.

Quick Start

Load a structure from a CIF file and analyze its symmetry, then generate VASP input files for relaxation.

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 VASP input files for simulations?▼

To convert a CIF file to VASP input files, load the structure and generate the required simulation inputs. This Skill supports reading over 100 crystallographic formats and writing VASP input files for structural relaxation.

Can I query the Materials Project database for electronic properties and stability?▼

Yes, you can query the Materials Project database for electronic properties and stability. This Skill integrates with the mp-api package to programmatically retrieve structures and phase diagrams for analysis.

How do I calculate symmetry and band gaps from a crystal structure?▼

You can calculate symmetry and band gaps by loading a crystal structure and running the built-in analysis tools. This Skill evaluates coordination, electronic structures, and density of states for materials research.

Do I need to install pymatgen and mp-api Python packages to analyze materials?▼

Yes, you need to install both pymatgen and mp-api Python packages to analyze materials. These dependencies are required to enable format conversion, structural analysis, and database access.

What is the best way to automate high-throughput calculations for materials screening?▼

The best way to automate high-throughput calculations is by setting up data processing pipelines. This Skill enables workflow automation for high-throughput screening tasks in computational materials engineering.

Does this workflow support format conversion for molecular structures?▼

Yes, this workflow supports format conversion for molecular structures. It reads, writes, and converts over 100 crystallographic and molecular formats to streamline materials science data management.

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