Can this skill help with surface and interface modeling?

Yes, it includes specialized modules for Slab generation, Wulff shape construction, and finding adsorption sites on surfaces.

What is Pymatgen used for in Claude Code?

Pymatgen allows Claude to perform complex materials science tasks like structural file conversion, symmetry analysis, and thermodynamic calculations within your codebase.

Does this skill support VASP input generation?

Absolutely, Pymatgen provides robust tools for generating INCAR, KPOINTS, POSCAR, and POTCAR files for VASP calculations based on standard settings.

Can I use this skill to access the Materials Project?

Yes, the skill includes integration for the Materials Project API (mp-api) to search for, retrieve, and analyze materials data programmatically.

Which file formats are supported for conversion?

Pymatgen supports over 100 formats, including CIF, POSCAR, XYZ, and various outputs from computational codes like Gaussian and NWChem.

Pymatgen Materials Genomics

Name: Pymatgen Materials Genomics
Author: pur3v4d3r

bypur3v4d3r

•

Data Science & ML

Facilitates advanced materials science analysis and computational workflows by manipulating crystal structures, phase diagrams, and electronic data.

Pymatgen is a robust Python library designed for materials analysis, powering the Materials Project and supporting over 100 file formats for computational codes like VASP and Gaussian. This skill enables Claude to assist researchers in creating and manipulating complex crystal structures, performing symmetry analysis, computing thermodynamic stability via phase diagrams, and generating surfaces or interfaces. It serves as an essential bridge between raw structural data and high-throughput computational materials science, streamlining everything from file conversion to complex electronic structure analysis and database retrieval.

Key Features

01Electronic structure analysis tools for band structures and Density of States (DOS)

02Integrated access to the Materials Project database for programmatic materials discovery

03Crystal structure creation and manipulation for 100+ file formats including CIF, POSCAR, and XYZ

04Advanced symmetry analysis and space group identification using SpacegroupAnalyzer

051 GitHub stars

06Automated generation of phase diagrams and thermodynamic stability assessments

Use Cases

01Converting structural data files between different computational materials science formats

02Analyzing the thermodynamic stability of new chemical compositions against known phases

03Preparing input files for high-throughput VASP, Gaussian, or Quantum ESPRESSO calculations

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add pur3v4d3r/pur3-pkb-codebase pymatgen

For use in Claude.ai and ChatGPT

Download Skill