Analyze, transform, and integrate crystal structures with pymatgen workflows.
npx skills add https://github.com/jkitchin/skillz --skill pymatgen-jkitchin
Please help me install this Agent Skill. Skill: pymatgen Source: https://github.com/jkitchin/skillz/tree/main/skills/programming/pymatgen Command: npx skills add https://github.com/jkitchin/skillz --skill pymatgen-jkitchin
This Skill guides users through pymatgen workflows for structure manipulation, symmetry, materials databases, and DFT input generation and analysis.
Load a CIF, analyze symmetry, and generate VASP inputs for relaxation.
High-intent search queries and answers about installing and using this skill.
Load structures from CIF, POSCAR, or XYZ files using pymatgen's Structure class, then analyze symmetry, lattice properties, and Wyckoff sites using SpacegroupAnalyzer to understand atomic arrangements and coordination environments.
Yes. pymatgen's MPRelaxSet and related VASP input sets automatically generate INCAR, POTCAR, KPOINTS, and POSCAR files configured for relaxation and electronic structure calculations from a Structure object.
Use pymatgen's MPRester to query the Materials Project API, retrieving crystal structures, band structures, density of states, and computed properties by material ID or chemical composition for integration into workflows.
Use pymatgen's transformation tools to generate supercells by scaling the lattice, create surface slabs by removing layers, and apply substitutions to modify structures for high-throughput or defect calculations.
Yes. pymatgen parses VASP outputs including EIGENVAL and DOSCAR files, enabling analysis of band structures, density of states, and projected DOS for understanding electronic properties and band gaps.
pymatgen is a Python library requiring programming familiarity, but this Skill provides guided workflows that abstract core operations like structure loading, transformation, and VASP input generation into reusable patterns.
jkitchinAnalyze, transform, and integrate crystal structures with pymatgen workflows.
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