Automate crystal structure analysis and format conversion across 100+ file formats.
npx skills add https://github.com/jackspace/ClaudeSkillz --skill pymatgen
Please help me install this Agent Skill. Skill: pymatgen Source: https://github.com/jackspace/ClaudeSkillz/tree/main/skills/scientific-pkg-pymatgen Command: npx skills add https://github.com/jackspace/ClaudeSkillz --skill pymatgen
Materials data tooling for crystal structures, phase diagrams, band structures, and Materials Project integration.
Install pymatgen and run a basic structure IO example (read CIF, write POSCAR).
High-intent search queries and answers about installing and using this skill.
Crystal structure file format conversion reads input files in one format (CIF, POSCAR, XYZ, etc.) and writes them to another, automating what would otherwise require manual reformatting. Pymatgen supports 100+ formats, enabling seamless interchange between computational materials science tools.
Symmetry analysis and coordination analysis automate the identification of crystal point groups, space groups, and atomic coordination environments. Pymatgen provides built-in methods to compute these properties directly from structure objects, eliminating manual geometric calculations.
Materials Project integration uses the mp-api dependency to query the Materials Project database directly within Python scripts. You retrieve structure, property, and phase-diagram data programmatically, then pass results to pymatgen for further analysis or manipulation.
Phase-diagram computation takes thermodynamic data and elemental constraints, then calculates stable phases and phase boundaries. Pymatgen automates this analysis, returning equilibrium phase regions and transition lines for materials exploration.
Surface and interface generation creates slabs and supercells from bulk structures by cleaving along crystallographic planes and stacking layers. Pymatgen automates miller-index specification, vacancies, and termination options for high-throughput surface studies.
Band-structure and electronic-structure interpretation read eigenvalue and density-of-states data from computational outputs, then parse and visualize electronic properties. Pymatgen handles multiple formats and supports downstream analysis like band-gap identification and band extrema.
jasrajtulsiConvert and analyze crystal structures for computational materials science workflows.
nahisahoAutomate computational materials workflows with pymatgen and the Materials Project API.
Hongyu-yuExtract band structures, DOS, and COHP/COOP data from pymatgen electronic-structure outputs.
robotlearning123Automate materials analysis, structure manipulation, and thermodynamics with Python.
