Can I use this skill to access the Materials Project database?

Yes, it includes full support for the Materials Project API (MPRester), allowing you to programmatically search for materials and retrieve their properties.

What file formats does the Pymatgen skill support?

It supports over 100 crystallography and molecule formats, including CIF, POSCAR, XYZ, and input/output files for VASP, Gaussian, and Quantum ESPRESSO.

How does this skill help with electronic structure analysis?

It provides specialized classes to parse and plot Band Structures and Density of States (DOS) from various computational physics engines.

Does it support surface and interface modeling?

Yes, it provides tools for slab generation, Wulff shape construction, and identifying adsorption sites for surface science research.

Pymatgen Materials Science

Name: Pymatgen Materials Science
Author: K-Dense-AI

byK-Dense-AI

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3,718

Data Science & ML

Analyzes crystal structures, generates phase diagrams, and integrates with the Materials Project for advanced computational materials science.

About

Pymatgen (Python Materials Genomics) is a powerful library for materials analysis that serves as the backbone of the Materials Project. This skill enables Claude to perform sophisticated materials science tasks, including creating and manipulating crystal structures, performing symmetry analysis, and calculating thermodynamic properties. Whether you are converting between 100+ file formats like CIF and POSCAR, analyzing electronic structures (Band Structure/DOS), or generating surface slabs for catalysis research, this skill provides the domain-specific logic needed for high-throughput computational workflows and materials discovery.

Key Features

Supports 100+ file format conversions including CIF, POSCAR, and XYZ
Thermodynamic phase diagram generation and stability analysis
3,718 GitHub stars
Advanced symmetry analysis and space group identification
Electronic structure tools for Band Structure and Density of States (DOS)
Direct integration with Materials Project API for data retrieval

Use Cases

Converting experimental structure files into simulation-ready inputs for VASP or Gaussian
Generating and analyzing surface slabs and adsorption sites for interface studies
Predicting material stability and decomposition pathways using phase diagrams

About

Key Features

Supports 100+ file format conversions including CIF, POSCAR, and XYZ
Thermodynamic phase diagram generation and stability analysis
3,718 GitHub stars
Advanced symmetry analysis and space group identification
Electronic structure tools for Band Structure and Density of States (DOS)
Direct integration with Materials Project API for data retrieval

Use Cases

Converting experimental structure files into simulation-ready inputs for VASP or Gaussian
Generating and analyzing surface slabs and adsorption sites for interface studies
Predicting material stability and decomposition pathways using phase diagrams