PyXRD is a python implementation of the matrix algorithm for computer modeling of X-ray diffraction (XRD) patterns of disordered lamellar structures.
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Mar 7, 2020 - Python
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xrd
Here are 25 public repositories matching this topic...
A Python package build to analyze powder XRD (and XRD) data. The only known open-source Github project with a Rietveld refinement method in development.
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Jul 17, 2025 - Python
Tools for simulating x-ray diffraction. Detailed documentation is found at the below link.
diffraction-pattern xrd xray-diffraction polycrystal diffraction diffraction-analysis xray-crystallography xray-diffraction-analysis xray-images
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Dec 9, 2025 - Python
DARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinement
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Nov 15, 2025 - Python
The repo for x-ray diffraction pattern crystallography via deep learning.
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Mar 7, 2024 - Python
Accelerated molecular crystal structure determination from powder diffraction data
python crystal gpu pytorch crystallography crystal-structure powder-diffraction xrd diffraction structure-determination sdpd structure-solution pxrd
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Jun 20, 2025 - Python
This repository holds Python scripts used for day-to-day data analysis required by my graduate degree.
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Apr 4, 2020 - Python
Online calculator of partial radial distribution function (PRDF), global RDF, and XRD/ND patterns for crystal structures.
rdf crystal-structure diffraction-pattern powder-diffraction x-ray-diffraction xrd prdf nd radial-distribution-function web-based-application neutron-diffraction
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Dec 18, 2025 - Python
Scripts to convert data between some X-ray diffraction and Rietvield refinement file formats.
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Aug 30, 2017 - Python
Online tool for converting X-ray diffraction data files between formats (.xrdml, .ras, .raw, .xy) and between different X/Y axis (different wavelengths, d-spacing, q-spacing, automatic - divergence slits)
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Dec 17, 2025 - Python
Contains code to train neural networks based on simulated powder XRDs from synthetic crystals.
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Jul 14, 2023 - Python
A set of scripts for constructing diffractograms taken in the operando mode during charge-discharge of the electrode material.
battery data-visualization lithium x-ray-diffraction xrd x-ray lithium-ion lithium-ion-batteries operando diffractometer
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May 1, 2025 - Python
A command-line tool to provide rapid, approximate estimates for basic properties (density, lattice parameter, thermal conductivity) of High Entropy Alloys (HEAs) based on their elemental composition. It utilizes simple Rule-of-Mixtures (RoM) and Vegard's Law models.
predictive-modeling materials-science xrd calculator-app stoichiometric-modeling prediction-analysis high-entropy-ceramic high-entropy-alloys
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Apr 19, 2025 - Python
A command-line interface (CLI) tool for rapid preliminary analysis of powder X-ray Diffraction (XRD) data. This tool is designed for quick initial screening of synthesized materials and provides essential XRD analysis capabilities.
crystallography data-analysis solid-state-physics powder-diffraction material-science xrd xray-diffraction originpro characterisation dataanalysisusingpython
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Apr 19, 2025 - Python
Python code for obtain EOS for data.
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May 28, 2023 - Python
XRDlicious Subtool: Match Experimental XRD Patterns with Structures from the Materials Project, COD, and AFLOW Databases
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Aug 3, 2025 - Python
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