XRD Crystallography Analyzer

What it does

Provides crystallographic characterization for nanomaterials using X-ray diffraction (XRD). The skill supports phase identification, Rietveld structural refinement, crystallite size estimation (Scherrer and Williamson–Hall methods), lattice parameter extraction, preferred orientation checks, and PDF analysis workflows. It accepts diffraction files and parameters (wavelength, expected phases) and returns structured outputs: detected phases with PDF numbers and weight fractions, crystallite size estimates, lattice parameters, and refinement quality metrics (Rwp, chi-squared).

When to use it

Use this skill when you have XRD measurement files and need automated or assisted interpretation: identifying phases in multi-phase samples, estimating coherent domain sizes, performing Rietveld refinements to extract lattice parameters and phase fractions, or running PDF analyses for short-range order. Useful in materials characterization pipelines, synthesis feedback loops, and reporting.

What's included

• Scripts: none embedded in SKILL.md (has_scripts=false)
• References: none listed in repository (has_references=false)
• Instructions: practical guidance on peak matching, applying Scherrer equation with instrument broadening correction, using Williamson–Hall for strain separation, and running Rietveld refinement workflows. Input/output JSON schemas are provided in the skill body for integration.

Compatible agents

Best with agent runtimes that can call scientific tools and run Python/Fortran libraries (e.g., Codex/GitHub Copilot style agents or Claude Code) and able to integrate with GSAS-II, FullProf, HighScore or JADE libraries for refinement workflows.