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Timothy Kassis
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scientific-packages/pymatgen/SKILL.md
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---
name: pymatgen
description: Comprehensive toolkit for materials science analysis using pymatgen (Python Materials Genomics). Use when working with crystal structures, materials properties, computational materials science, electronic structure analysis, phase diagrams, surface chemistry, or when integrating with Materials Project database. Appropriate for structure file conversion, symmetry analysis, thermodynamic calculations, band structure visualization, surface generation, diffusion analysis, and high-throughput materials screening.
description: Python Materials Genomics (pymatgen) toolkit for comprehensive materials science analysis and computational chemistry workflows. Use for crystal structure manipulation, molecular systems, materials property analysis, electronic structure calculations, phase diagram construction, surface and interface studies, thermodynamic stability analysis, symmetry operations, coordination environment analysis, band structure and density of states calculations, Materials Project database integration, file format conversion between 100+ formats (CIF, POSCAR, XYZ, VASP, Gaussian, Quantum ESPRESSO, etc.), high-throughput materials screening, computational workflow setup, diffraction pattern analysis, elastic properties, magnetic ordering, adsorption site finding, slab generation, Wulff shape construction, Pourbaix diagrams, reaction energy calculations, diffusion analysis, and integration with electronic structure codes. Essential for computational materials science, crystal structure analysis, materials discovery, DFT calculations, surface science, catalysis research, battery materials, semiconductor analysis, and any materials informatics applications requiring structure-property relationships.
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# Pymatgen - Python Materials Genomics