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mat-xrd-phase-analysis

Identify crystalline phases in XRD patterns using DARA's Ray-based tree search.

144|21|Updated Jan 8, 2026
Search Tags:#phase analysis#xrd#cifs#dara#bgmn#cod database#ray search
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-xrd-phase-analysis
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-xrd-phase-analysis
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-xrd-phase-analysis
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-xrd-phase-analysis

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

Determining which crystalline phases are present in an experimental XRD pattern is often slow and ambiguous when done manually, especially when phases may be mixed or only partially present.

Core Features & Use Cases

  • Automated XRD phase identification using DARA’s Ray-based tree search to generate candidate mixtures and ranking by fit quality.
  • Database-backed candidate generation from COD (default) or ICSD by chemical system, with the option to reuse a prebuilt CIF folder.
  • Reproducible outputs for validation including ranked summaries, refinement plots (PNG/HTML), and saved CIF candidates in a dedicated results directory.

Quick Start

Run the phase search on an XRDML pattern by fetching COD candidates for the chemical system “Ge-O-Zn” and writing results to phase_analysis_results.

Frequently Asked Questions about mat-xrd-phase-analysis

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

FAQPage Schema
How do I identify crystalline phases in an experimental XRD pattern?▼

XRD phase identification is automated by running a Ray-based tree search against candidate CIFs to generate mixtures and rank them by fit quality. You provide an XRD input file and either a chemical system for database lookup or a local CIF directory for matching.

Can I search the COD database for XRD candidates by chemical system?▼

Yes, database-backed candidate generation defaults to COD (or ICSD) by specifying a chemical system like Ge-O-Zn. This fetches relevant CIFs automatically for tree search phase matching against your experimental XRD pattern.

Do I need a local CIF library to run XRD phase analysis?▼

No, a local CIF directory is optional. You can instead provide a chemical system to automatically fetch and lookup candidate CIFs from the COD database for phase matching against your XRD input file.

What outputs do I get from automated XRD phase identification?▼

XRD phase analysis produces reproducible outputs including ranked Rwp summaries, refinement visualizations in PNG and HTML formats, and saved CIF candidates written to a dedicated results directory for validation.

Why does automated tree search help with mixed-phase XRD patterns?▼

Automated tree search helps with mixed-phase XRD patterns by systematically generating and evaluating candidate mixtures against experimental data, resolving the ambiguity of manual phase identification when phases are mixed or only partially present.

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