mat-xrd-refinement
OfficialQuantify phase fractions via XRD Rietveld refinement.
Education & Research#plotly#xrd#cif#rietveld refinement#dara#materials characterization#phase identification
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
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
.xyformat 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.
Dependency Matrix
Required Modules
dara-xrdpymatgenkaleido
Components
scripts
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: mat-xrd-refinement Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#mat-xrd-refinement Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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