XRetriever 0.1.0

X-ray Diffraction Pattern Matching and Crystal Structure Retrieval

XRetriever

XRetriever is a powerful Python package for X-ray Diffraction (XRD) pattern matching and crystal structure retrieval. It provides state-of-the-art algorithms for matching experimental XRD patterns to crystal structure databases, enabling rapid phase identification and materials characterization.

Core Capabilities

• Robust Peak Detection: Advanced algorithms with Savitzky-Golay filtering and baseline removal
• Intelligent Pattern Matching: Hungarian algorithm-based optimal peak assignment
• Dual Scoring Metrics:
  • Weighted Score: 70% position + 30% intensity similarity
  • FOM (Figure of Merit): ICDD-standard quantitative matching metric
• Element-Based Filtering: Fast candidate screening by chemical composition
• Flexible Input: Support for CSV, TXT, and direct peak data input

Advanced Features

• Combined Scoring Mode: Get both weighted and FOM scores simultaneously
• Top-N Peak Selection: Automatically extract and normalize the strongest peaks
• Configurable Tolerances: Adjust position tolerance (default: ±0.2° in 2θ)
• Comprehensive Results: Detailed matching information with peak-by-peak analysis

Installation

From PyPI (Recommended)

pip install XRetriever