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pymatgen

Analyzes, validates, converts, and transforms crystal structures and molecules with pymatgen. It covers CIF/POSCAR/XYZ/JSON conversion, symmetry-tolerance sweeps, local phase diagrams from computed entries, VASP and Q-Chem I/O, band structure and DOS parsing, and bounded Materials Project (mp-api) queries. Use when validating a CIF or checking disorder and oxidation states. Use when assigning space groups and testing symprec sensitivity. Use when converting structure files and checking for representation loss. Use when building a convex hull from total energies. Use when querying Materials Project with explicit fields and limits. Not for general molecular dynamics or non-materials cheminformatics.
Category: physical-sciences · License: MIT · Version: 1.3

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Install

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When to use it

Analyzes, validates, converts, and transforms crystal structures and molecules with pymatgen. It covers CIF/POSCAR/XYZ/JSON conversion, symmetry-tolerance sweeps, local phase diagrams from computed entries, VASP and Q-Chem I/O, band structure and DOS parsing, and bounded Materials Project (mp-api) queries. Use when validating a CIF or checking disorder and oxidation states. Use when assigning space groups and testing symprec sensitivity. Use when converting structure files and checking for representation loss. Use when building a convex hull from total energies. Use when querying Materials Project with explicit fields and limits. Not for general molecular dynamics or non-materials cheminformatics.

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Full playbook

Read SKILL.md for the complete workflow, references and any scripts. The agent installer copies the full skill folder.