x-ray-diffraction 开源项目推荐（107 个）

seto77 /ReciPro

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates diffraction patterns and TEM image, indexes diffraction spots, plots stereographic projection, and so on.

HEXRD /hexrd

A cross-platform, open-source library for the analysis of X-ray diffraction data.

HEXRD /hexrdgui

Qt6 PySide6 based GUI for the HEXRD library.

Bin-Cao /SimXRD

[ICLR 2025] SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystalline Symmetry Classification Benchmark

InternScience /CrystalX

Official repository for CrystalX, a geometric deep learning system for routine single-crystal structure analysis.

bjheinen /LiquidDiffract

LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.

cameronmcelfresh /xrd-simulate

MATLAB Code to Simulate Basic XRD Patterns

AdvancedPhotonSource /GSAS-II-buildtools

Scripts for building GSAS-II conda packages & binaries and dist location for downloading binaries

seto77 /PDIndexer

PDIndexer is a powder X-ray / neutron diffraction analysis tool: it displays diffraction profiles, overlays the calculated diffraction lines of known crystals, fits peaks to refine lattice constants, and estimates pressure from the equations of state of standard materials.

seto77 /IPAnalyzer

IPAnalyzer converts Debye-Scherrer ring images from imaging plates and flat-panel detectors into 1D diffraction profiles, calibrates the measurement geometry, and works with PDIndexer.

bracerino /xrdlicious

Online calculator of partial radial distribution function (PRDF), global RDF, and XRD/ND patterns for crystal structures.

TISGroup /PtyINR

Learning neural representations for X-ray ptychography reconstruction with unknown probes

seto77 /CSManager

CSManager is a Windows application for browsing, searching, and editing crystal structure databases: AMCSD is bundled, COD is downloaded on demand, CIF/AMC files can be imported and exported, and crystals can be sent to ReciPro and PDIndexer.

rlkingston /IPA

Iterative Projection Algorithms for protein crystallography

rytheranderson /xrd-matching

A genetic algorithm for powder refinement focused on matching peak positions and unit cell parameters.

haixingfang /LabDCT-forward-simu-model

Forward simulation model scripts for laboratory X-ray diffraction contrast tomography (LabDCT)

xyyzzc3 /xrd_toolkit

2D XRD images to calibrated 1D powder patterns: pyFAI calibration (LaB6/CeO2/Si), azimuthal integration, background, batch compare/heatmaps, peak/profile fitting (Scherrer/W-H), Le Bail/Rietveld, CIF simulation, and a four-view in-situ workbench — CLI + PySide6 app, Windows/macOS builds.

OleksiyPenkov /X-RayCalc

X-Ray Reflectivity Simulator

basf /pytopas

Bruker's TOPAS X-ray diffraction calculations parser

OleksiyPenkov /X-RayCalc3

X-Ray Calc 3 is a modern revised and improved version of software for computer simulation and LFPSO curve fitting of X-ray reflectivity (XRR).