Automated summary

This skill performs crystallographic characterization of nanomaterials via X-ray diffraction: phase identification, crystallite size determination, and structural refinement.

Strengths

Covers the full analysis chain: phase identification, Scherrer or Williamson-Hall crystallite sizing, lattice parameter extraction, and Rietveld refinement
Builds on established domain tools (GSAS-II, FullProf, HighScore, JADE, PDFgui) rather than ad-hoc calculations
Defines explicit input and output schemas including weight fractions, lattice parameters, and refinement quality metrics (Rwp, chi-squared)
Supports PDF analysis and in-situ XRD, going beyond simple peak indexing

Limitations

Assumes the user supplies an already-processed diffractogram with the correct wavelength; no raw-data preprocessing is described
Result quality depends heavily on the reference phases provided and on locally available crystallographic databases
No guidance is given on cross-validating crystallite size across methods or on handling poorly crystalline samples

When to use it

Use this skill when you need to identify phases, estimate crystallite size, or refine the structure of a nanomaterial from XRD data.

When not to use it

Do not use it for amorphous samples with no usable peaks, or as a replacement for raw-data reduction and calibration.

Security analysis

Safe

Quality score82/100

The skill is a scientific XRD analysis specification. It declares Bash and Write among allowed tools, but contains no destructive commands, credential access, network exfiltration, obfuscation, or safety-disabling instructions. Risk is limited to normal local file/tool use by an AI agent.

No concerns found

How this analysis is made

Examples

Phase identification

Analyze the XRD pattern in data/sample_A.xy (Cu K-alpha, 1.5406 Å) and identify the phases present, including weight fractions and how confident you are in each match.

Crystallite size and strain

Compute the crystallite size of my TiO2 anatase sample using the Scherrer equation and cross-check it with a Williamson-Hall plot to separate size from strain broadening.

Rietveld refinement

Run a Rietveld refinement on results/pattern.xrd assuming a rutile TiO2 phase, report the lattice parameters, space group, Rwp and chi-squared, and flag anything that suggests the model is too simple.

name: xrd-crystallography-analyzer description: X-ray Diffraction skill for crystal structure, phase identification, and crystallite size analysis of nanomaterials allowed-tools:

Read
Write
Glob
Grep
Bash metadata: specialization: nanotechnology domain: science category: spectroscopy priority: high phase: 6 tools-libraries:
- HighScore
- JADE
- GSAS-II
- FullProf
- PDFgui

XRD Crystallography Analyzer

Name: XRD Crystallography Analyzer
Author: Skills Guide Bot

Purpose

The XRD Crystallography Analyzer skill provides crystallographic characterization of nanomaterials through X-ray diffraction analysis, enabling phase identification, crystallite size determination, and structural refinement.

Capabilities

Phase identification and Rietveld refinement
Crystallite size (Scherrer equation)
Lattice parameter calculation
Preferred orientation analysis
In-situ XRD capabilities
PDF (Pair Distribution Function) analysis

Usage Guidelines

XRD Analysis

Phase Identification
- Match peaks to database entries
- Identify multiple phases
- Assess phase purity
Crystallite Size
- Apply Scherrer equation: D = Kl/(B cos theta)
- Account for instrumental broadening
- Use Williamson-Hall for strain
Structural Refinement
- Perform Rietveld refinement
- Extract lattice parameters
- Quantify phase fractions

Process Integration

Multi-Modal Nanomaterial Characterization Pipeline
Structure-Property Correlation Analysis
Nanoparticle Synthesis Protocol Development

Input Schema

{
  "diffraction_file": "string",
  "analysis_type": "phase_id|crystallite_size|refinement|pdf",
  "wavelength": "number (Angstrom)",
  "expected_phases": ["string"]
}

Output Schema

{
  "phases": [{
    "name": "string",
    "pdf_number": "string",
    "weight_fraction": "number"
  }],
  "crystallite_size": {
    "value": "number (nm)",
    "method": "string"
  },
  "lattice_parameters": {
    "a": "number",
    "b": "number",
    "c": "number",
    "space_group": "string"
  },
  "refinement_quality": {
    "Rwp": "number",
    "chi_squared": "number"
  }
}

From the file to a first result

The download contains exactly the content displayed on this page. This copy may differ from the latest version in the source repository.

View the source and supporting files

This download contains SKILL.md only. Any scripts, references, templates and dependencies are not included. Get the required files from the source, preserving their directory structure, before continuing.

1. Download the file

Download SKILL.md

From the root of a test project, save the file as .skill-downloads/xrd-crystallography-analyzer-mm8o51xi/SKILL.md, or use the command below. This folder is for inspecting the skill before installation.

Command for macOS/Linux or WSL: requires a POSIX shell and curl. On Windows without WSL, use the download button and create the folder manually.

mkdir -p '.skill-downloads/xrd-crystallography-analyzer-mm8o51xi' && curl --fail --show-error --location 'https://skills-guides.com/api/skills/xrd-crystallography-analyzer-mm8o51xi/download' --output '.skill-downloads/xrd-crystallography-analyzer-mm8o51xi/SKILL.md.part' && mv '.skill-downloads/xrd-crystallography-analyzer-mm8o51xi/SKILL.md.part' '.skill-downloads/xrd-crystallography-analyzer-mm8o51xi/SKILL.md'

2. Check prerequisites

Read SKILL.md before using it. If it references scripts or external services, inspect them and prepare the required access in your test environment.

No recognized prerequisites section in this file. This does not mean it is self-contained: libraries, tools and access requirements may be mentioned elsewhere in the content or source repository.

The platforms on this page are catalog indications. The paths below follow tool documentation; they do not prove this skill has been run in those tools. No minimum tool version is confirmed for this listing.

3. Load the skill

After inspection, copy the complete folder into your project using one of the commands below, then open a new tool session. The command stops if a folder with the same name already exists: compare the files before replacing it.

Claude Code

test -f '.skill-downloads/xrd-crystallography-analyzer-mm8o51xi/SKILL.md' && test -s '.skill-downloads/xrd-crystallography-analyzer-mm8o51xi/SKILL.md' && mkdir -p '.claude/skills' && test ! -e '.claude/skills/xrd-crystallography-analyzer' && cp -R '.skill-downloads/xrd-crystallography-analyzer-mm8o51xi' '.claude/skills/xrd-crystallography-analyzer'

OpenSkills

OpenSkills must already be installed. The local install/read procedure is checked with OpenSkills 1.5.0, which requires Node.js ≥ 20.6.0. Catalog slugs are not resolved automatically.

Official OpenSkills installation

openskills install './.skill-downloads/xrd-crystallography-analyzer-mm8o51xi'

openskills read 'xrd-crystallography-analyzer-mm8o51xi'

Reading should display the installed file content and its base directory. It does not run the skill or install its dependencies.

For an agent that reads AGENTS.md, then sync the index. This command changes AGENTS.md: review the diff before using it.

openskills sync

Manual method or another tool: attach SKILL.md to a conversation, or open it in an agent that can read files. Include any required supporting resources. No universal folder is recognized by every tool.

4. Try a first task

Use a short, synthetic input: an API endpoint, a small document or an interface brief. In a new conversation, attach the file or give the agent its path, then adapt this request:

Read .skill-downloads/xrd-crystallography-analyzer-mm8o51xi/SKILL.md and apply its instructions to this example: [describe a test input]. Identify any missing files, dependencies or access. Produce the result requested by the skill without inventing data or running unreviewed scripts.

Expected result: output matching the skill instructions, or a precise list of missing prerequisites. A read confirmation alone does not validate a first use. If an external resource is unavailable, that path remains untested.

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