Create, transform, and analyze crystal structures and materials data programmatically.
npx skills add https://github.com/Hung-3008/agusta --skill pymatgen-hung-3008
Please help me install this Agent Skill. Skill: pymatgen Source: https://github.com/Hung-3008/agusta/tree/main/.agents/skills/pymatgen Command: npx skills add https://github.com/Hung-3008/agusta --skill pymatgen-hung-3008
Pymatgen provides programmable tools to create, transform, and analyze crystal structures and materials data, enabling researchers to implement reproducible workflows.
Load a crystal structure file with Structure.from_file and start a basic pymatgen analysis workflow.
High-intent search queries and answers about installing and using this skill.
Pymatgen provides programmable tools to convert crystal structure files between CIF, POSCAR, and XYZ formats. You load the structure using Structure.from_file and export it to your target format for reproducible VASP inputs and high-throughput screening.
Building phase diagrams from computed entries is supported by programmable materials analysis tools. You process the entries directly to visualize thermodynamic stability across different compositional phases and enable reproducible analyses.
Automating doped structure generation for high-throughput screening is fully supported. The toolkit allows you to programmatically create and transform crystal structures, then prepare corresponding VASP inputs for reproducible automated workflows.
Interacting with the Materials Project API requires the optional mp-api dependency. Core crystal structure manipulation, symmetry analysis, and file conversion rely on the base pymatgen and pyyaml dependencies, while mp-api extends functionality.
To perform symmetry analysis, load your crystal structure file using Structure.from_file to start a basic pymatgen workflow. This programmatically identifies space groups and symmetry operations within your materials data for reproducible analyses.
Reproducible materials data workflows require Python 3.10 or higher. This environment satisfies the dependencies needed for script-driven workflows, ensuring stable structure generation, electronic structure analysis, and phase diagram processing.
swaruplabAnalyze materials structures and data using pymatgen APIs.
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jaechang-hitsAnalyze crystal structures and query DFT properties via the Materials Project API.
Estrella-231Convert and analyze crystallographic and electronic-structure data with pymatgen.
