What is the Pymatgen skill for Claude Code?

It is a specialized capability that enables Claude to assist with materials science tasks by leveraging the Pymatgen library for structure manipulation, database access, and analysis.

Does this skill help with VASP input generation?

Absolutely. It provides specialized methods for generating VASP input sets (INCAR, KPOINTS, etc.) based on Materials Project standard parameters.

Can I convert CIF files to POSCAR using this skill?

Yes, the Pymatgen skill supports bidirectional conversion between over 100 formats, including CIF, POSCAR, XYZ, and more.

Can it analyze electronic band structures?

Yes, the skill includes features for parsing electronic structure data and generating publication-quality band structure and Density of States (DOS) plots.

Do I need an API key to use the Materials Project features?

Yes, while local structure manipulation works offline, you will need a valid Materials Project API key to search their database or generate phase diagrams from their data.

Pymatgen Materials Science

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

byK-Dense-AI

•

2,188

데이터 과학 및 ML

Enables advanced materials science research through crystal structure manipulation, thermodynamic analysis, and Materials Project database integration.

소개

The Pymatgen (Python Materials Genomics) skill is a comprehensive toolkit designed for computational materials science, allowing researchers to create, manipulate, and analyze complex crystal structures and molecules. This skill streamlines specialized tasks such as symmetry analysis, phase diagram construction, and electronic structure evaluation while providing seamless programmatic integration with the Materials Project database. Supporting over 100 file formats, it acts as a bridge for setting up high-throughput workflows and interpreting results from various computational codes like VASP, Gaussian, and Quantum ESPRESSO.

주요 기능

Advanced symmetry analysis and space group identification
Thermodynamic stability assessment and phase diagram generation
2,188 GitHub stars
Comprehensive structure creation and transformation for 100+ file formats
Full Materials Project API integration for high-throughput data retrieval
Electronic structure analysis including DOS and band structure plotting

사용 사례

Analyzing the thermodynamic stability of new chemical compounds using phase diagrams
Automating the conversion and preparation of structure files for DFT calculations
Programmatically searching and extracting material properties from the Materials Project database

소개

주요 기능

Advanced symmetry analysis and space group identification
Thermodynamic stability assessment and phase diagram generation
2,188 GitHub stars
Comprehensive structure creation and transformation for 100+ file formats
Full Materials Project API integration for high-throughput data retrieval
Electronic structure analysis including DOS and band structure plotting

사용 사례

Analyzing the thermodynamic stability of new chemical compounds using phase diagrams
Automating the conversion and preparation of structure files for DFT calculations
Programmatically searching and extracting material properties from the Materials Project database