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pymatgen

Analyze crystal structures and materials data using pymatgen.

74|5|Updated Dec 10, 2025
Search Tags:#pymatgen#materials science#phase diagrams#materials project#crystal structures#symmetry analysis#structure conversion
One-click install
npx skills add https://github.com/dralkh/seerai --skill pymatgen-dralkh
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: pymatgen
Source: https://github.com/dralkh/seerai/tree/main/skills/pymatgen
Command: npx skills add https://github.com/dralkh/seerai --skill pymatgen-dralkh

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

Pymatgen streamlines the repetitive work of reading, converting, and analyzing materials science data so researchers can move from raw structure files to actionable insights faster.

Core Features & Use Cases

  • Structure handling: Load, inspect, and transform crystal structures and molecules across common formats such as CIF, POSCAR, XYZ, and JSON.
  • Materials analysis: Evaluate symmetry, coordination environments, phase stability, electronic structure, surfaces, interfaces, diffraction, and mechanical properties.
  • Workflow support: Generate inputs and manage common computational materials workflows for VASP, Gaussian, Quantum ESPRESSO, and related tools.
  • Database integration: Query the Materials Project for structures, entries, and derived properties to support screening and comparison studies.
  • Use case: A researcher can convert a structure file, verify its symmetry, build a phase diagram, and prepare follow-up calculations in one workflow.

Quick Start

Use the pymatgen skill to analyze the attached structure file and summarize its composition, lattice parameters, symmetry, and coordination environment.

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 POSCAR format for VASP calculations?▼

You can convert a CIF file to POSCAR format by loading the crystal structure into pymatgen and exporting it to the desired VASP input format. This structure handling process supports transformations across CIF, POSCAR, XYZ, and JSON files.

How do I analyze crystal structure symmetry and coordination environments?▼

Analyzing crystal structure symmetry involves loading your structure file into pymatgen to evaluate its lattice parameters and coordination environments. The materials analysis features allow you to inspect symmetry and verify structural properties directly.

Can I query the Materials Project database to screen materials properties?▼

Yes, you can query the Materials Project database using the mp-api dependency to retrieve structures, entries, and derived properties. This database integration supports screening and comparison studies for your materials science research.

How do I build a phase diagram from computed materials data?▼

Building a phase diagram requires loading your computed materials data into pymatgen to evaluate phase stability. The workflow allows you to plot and analyze phase diagrams to determine the thermodynamic stability of your compounds.

Does this tool support generating VASP input files and surface slabs?▼

Yes, pymatgen supports generating VASP inputs and constructing surface slabs for computational workflows. You can prepare calculations for VASP, Gaussian, and Quantum ESPRESSO, including building specific surfaces and interfaces.

Do I need an API key to fetch Materials Project data using pymatgen?▼

Yes, fetching Materials Project data requires an API key used in conjunction with the mp-api dependency. You need this key to query structures, entries, and derived properties for your screening and comparison studies.

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