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
1 maintainer
Metadata
1 maintainer
Release files for XRetriever 0.1.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| xretriever-0.1.0.tar.gz | 15.3 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| xretriever-0.1.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 31.1 kB
Release files / xretriever-0.1.0.tar.gz
| Download URL | xretriever-0.1.0.tar.gz |
|---|---|
| Size | 15.3 kB |
| Tags | Source |
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Release files / xretriever-0.1.0-py3-none-any.whl
| Download URL | xretriever-0.1.0-py3-none-any.whl |
|---|---|
| Size | 15.8 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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| Uploaded via |
twine/6.2.0 CPython/3.9.19
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