mat-xrd-phase-analysis
OfficialIdentify XRD phases with automated tree search.
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
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.
Dependency Matrix
Required Modules
raydara-xrd
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-phase-analysis Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#mat-xrd-phase-analysis Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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