Analyze crystalline materials and their properties using pymatgen.
npx skills add https://github.com/dotruru/claudemd --skill pymatgen-dotruru
Please help me install this Agent Skill. Skill: pymatgen Source: https://github.com/dotruru/claudemd/tree/main/skills/pymatgen Command: npx skills add https://github.com/dotruru/claudemd --skill pymatgen-dotruru
Pymatgen provides a comprehensive toolkit for researchers to create, analyze, and transform crystal structures, perform format conversions, analyze symmetry, build phase diagrams, study electronic structures, and access Materials Project data programmatically.
Install pymatgen and optional dependencies, then run the included scripts to analyze structures, generate phase diagrams, and perform electronic-structure workflows.
High-intent search queries and answers about installing and using this skill.
Crystal structure analysis determines space groups, lattice parameters, and coordination environments to simplify symmetry analysis. You can build or modify structures and automate these structural evaluations using pymatgen's Python toolkit.
Yes, you can construct phase diagrams to evaluate thermodynamic stability and explore decomposition pathways. Pymatgen builds these diagrams programmatically to analyze material properties and screen candidates for high-throughput workflows.
File format conversion reads and writes over 100 formats, enabling interoperability across electronic structure codes. You can export structures to multiple formats and analyze band structures or DOS, integrating directly with VASP and other simulation codes.
Python 3.10 or higher and pymatgen are required, while mp-api is an optional dependency for Materials Project integration. Installing mp-api enables programmatic access to materials data for screening and phase-space exploration workflows.
Generating slabs and studying surfaces is handled by pymatgen's surface generation tools within high-throughput workflows. This approach drives large-scale computational workflows by integrating directly with Materials Project data for phase-space exploration.
Pymatgen requires specific dependencies because its advanced materials analysis capabilities rely on pymatgen core libraries and mp-api for Materials Project integration. These dependencies ensure proper structure manipulation, format conversion, and electronic structure analysis workflows.
mkurmanAnalyze crystal structures, phase diagrams, and electronic structures with pymatgen.
jackspaceAutomate crystal structure analysis and format conversion across 100+ file formats.
SologaAnalyze crystal structures and generate phase diagrams with pymatgen.
lamm-mitSimulate 2D lattice fractures with customizable parameters and generate plots, movies, and data files.
