How do I set up the Materials Project integration?

You need to install the mp-api package and set your 'MP_API_KEY' as an environment variable to allow the skill to communicate with the database.

Is this skill suitable for surface science and catalysis?

Yes, it includes specialized tools for slab generation, Wulff shape construction, and finding adsorption sites on various crystal surfaces.

What file formats does the Pymatgen skill support?

It supports over 100 formats, including CIF, POSCAR (VASP), XYZ, Gaussian, and Quantum ESPRESSO, with automatic format detection.

Can I access the Materials Project database with this skill?

Yes, it provides full integration with the Materials Project API (mp-api) for searching materials, retrieving structures, and calculating phase diagrams.

Does this skill help with electronic structure analysis?

Absolutely. It can parse calculation outputs to analyze band structures, density of states (DOS), and determine band gaps or metallic properties.

Pymatgen Materials Science

Name: Pymatgen Materials Science
Author: lifangda

bylifangda

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数据科学与机器学习

Automates materials science workflows including crystal structure analysis, phase diagrams, and Materials Project integration.

关于

Pymatgen (Python Materials Genomics) is a comprehensive library for materials analysis, allowing researchers and developers to create, manipulate, and analyze crystal structures and molecules. This skill enables Claude to handle complex materials science tasks such as electronic structure analysis (band structures, DOS), thermodynamic stability calculations via phase diagrams, and seamless integration with the Materials Project database. It supports over 100 file formats, making it an essential tool for high-throughput computational materials science and workflow automation.

主要功能

Deep integration with the Materials Project API for programmatic data retrieval
Automated phase diagram construction and thermodynamic stability assessment
Advanced crystal structure and molecule manipulation with symmetry analysis
Electronic structure analysis including band gaps, DOS, and surface/interface generation
Comprehensive file format support for 100+ computational codes (CIF, POSCAR, XYZ)
16 GitHub stars

使用场景

Converting and standardizing crystal structure data across different simulation packages
Generating surfaces, slabs, and adsorption sites for catalytic studies
Automating high-throughput screening of materials for specific electronic properties

关于

主要功能

Deep integration with the Materials Project API for programmatic data retrieval
Automated phase diagram construction and thermodynamic stability assessment
Advanced crystal structure and molecule manipulation with symmetry analysis
Electronic structure analysis including band gaps, DOS, and surface/interface generation
Comprehensive file format support for 100+ computational codes (CIF, POSCAR, XYZ)
16 GitHub stars

使用场景

Converting and standardizing crystal structure data across different simulation packages
Generating surfaces, slabs, and adsorption sites for catalytic studies
Automating high-throughput screening of materials for specific electronic properties