mat-xrd-refinement

Refine powder XRD patterns against CIF phases to quantify phase fractions and lattice parameters.

144|21|Updated Jan 8, 2026

Search Tags:#plotly #xrd #cif #rietveld refinement #dara #materials characterization #phase identification

Ready to run

npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-xrd-refinement

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: mat-xrd-refinement
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-xrd-refinement
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-xrd-refinement

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires dara-xrd, pymatgen, kaleido, and includes scripts (resource) components.

What problem does it solve?

This Skill performs quantitative Rietveld refinement of powder X-ray diffraction (XRD) patterns to estimate lattice parameters and phase weight fractions from experimentally observed data.

Core Features & Use Cases

Rietveld refinement with known phases: Runs DARA using candidate phase CIFs and produces goodness-of-fit metrics (e.g., Rwp) for observed vs. calculated patterns.
XRD data preparation: Converts XRD outputs in JSON form or experimental DIF/TXT files into the two-column .xy format required by DARA.
Result artifacts for analysis: Exports interactive and static refinement plots plus CSVs of simulated peaks and refinement curve data for downstream inspection.
Practical workflows: Use for multiphase materials characterization, e.g., battery cathode analysis and impurity/purity quantification.

Quick Start

Use the refinement script on an .xy pattern by running it with the XRD file path and letting it auto-discover CIFs from the nearby cifs/ folder.

Frequently Asked Questions about mat-xrd-refinement

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I perform Rietveld refinement to quantify phase fractions from powder XRD data?▼

To perform Rietveld refinement, provide an experimental XRD pattern and candidate phase CIFs. The process converts JSON or DIF inputs to DARA-compatible .xy format, running DARA with an instrument profile to calculate lattice parameters, phase weight fractions, and goodness-of-fit metrics like Rwp.

What input formats are supported for quantitative XRD phase identification?▼

Quantitative XRD phase identification accepts experimental XRD data in JSON, DIF, and TXT formats. These inputs are automatically converted into the two-column .xy format required by DARA for Rietveld refinement against candidate CIF phases.

Do I need BGMN to run Rietveld refinement with DARA?▼

Yes, running Rietveld refinement with DARA requires the dara-xrd package with BGMN availability. The environment also requires pymatgen installed to support the data conversion and refinement workflows.

How do I prepare XRD data and CIF files for multiphase Rietveld refinement?▼

To prepare XRD data for multiphase Rietveld refinement, convert experimental JSON or DIF files into .xy format and place candidate phase CIFs in a nearby cifs/ folder. The refinement script auto-discovers these phases during processing.

What outputs do I get from DARA Rietveld refinement?▼

DARA Rietveld refinement produces refinement_result.json with phase fractions and lattice parameters, CSV files of simulated peaks and curve data, plus interactive Plotly and static PNG visualization artifacts under the refinement_results directory.

When should I use Rietveld refinement for XRD analysis instead of basic phase identification?▼

Use Rietveld refinement for XRD analysis when you need to quantify phase weight fractions or estimate precise lattice parameters, rather than simply identifying phases. It is essential for multiphase materials characterization like battery cathode analysis and impurity purity quantification.