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

Yes, it integrates with the Materials Project API (mp-api) to search for materials, retrieve structures, and download computed properties.

Can it assist with electronic structure analysis?

Yes, it provides tools for analyzing and plotting electronic band structures and density of states (DOS), including band gap identification.

Does it support surface and interface modeling?

Yes, it includes slab generation for specific Miller indices, Wulff shape construction, and automated adsorption site finding.

What file formats does this Pymatgen skill support?

It supports over 100 materials science formats including CIF, POSCAR, XYZ, and I/O for codes like VASP, Gaussian, and Quantum ESPRESSO.

Does this skill help with thermodynamic stability analysis?

Absolutely, it can construct complex phase diagrams, calculate energy above hull, and predict decomposition pathways for compounds.

Pymatgen Materials Science

Name: Pymatgen Materials Science
Author: ricable

byricable

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データサイエンスとML

Facilitates advanced materials analysis, crystal structure manipulation, and computational workflows using the Python Materials Genomics library.

概要

Pymatgen is a robust Python library designed for materials analysis, serving as the core engine for the Materials Project. This skill enables Claude to assist with complex tasks in computational materials science, including generating and converting crystal structures, calculating thermodynamic stability, analyzing electronic band structures, and performing symmetry operations. It provides a specialized interface for researchers and developers to automate high-throughput workflows, manage over 100 file formats, and programmatically access the Materials Project database for accelerated materials discovery.

主な機能

Advanced symmetry analysis, space group identification, and coordination modeling
Comprehensive crystal structure and molecule manipulation (CIF, POSCAR, XYZ)
Electronic structure tools for band gaps, DOS, and band structure plotting
Support for 100+ file format conversions with automatic detection
Thermodynamic stability analysis and automated phase diagram construction
1 GitHub stars

ユースケース

Automating the setup and input generation for VASP, Gaussian, or Quantum ESPRESSO calculations
Generating surface slabs and identifying adsorption sites for catalysis and interface research
Programmatically querying and filtering material properties from the Materials Project database

概要

主な機能

Advanced symmetry analysis, space group identification, and coordination modeling
Comprehensive crystal structure and molecule manipulation (CIF, POSCAR, XYZ)
Electronic structure tools for band gaps, DOS, and band structure plotting
Support for 100+ file format conversions with automatic detection
Thermodynamic stability analysis and automated phase diagram construction
1 GitHub stars

ユースケース

Automating the setup and input generation for VASP, Gaussian, or Quantum ESPRESSO calculations
Generating surface slabs and identifying adsorption sites for catalysis and interface research
Programmatically querying and filtering material properties from the Materials Project database