pxrd

Small, readable, cubic-first powder XRD refinement core in Python.

[OPEN Survey] A collection of papers on XRD-based crystal structure identification and analysis.

Accelerated molecular crystal structure determination from powder diffraction data

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Reel1.0 is a visualization tool for powder diffraction data and refinement results, intended for in-situ, operando, or similar larges datasets.

Claude Code skill: publication-grade figures + gated analysis for analytical chemistry (FTIR/ATR, PXRD, calibration, chemometrics, CIF/crystal, cocrystal ID)

Script to convert Gaussian ZMatrix to Topas format ZMatrix. This way u can create rigid bodies in Avogadro, save it as Gaussian ZMatrix and then load it into Topas thanks to this script

A combination of useful tools for solving crystal structure with a friendly GUI.

Syntax package for text highlighting of .inp and .out files of TOPAS for PXRD analysis

A python script for the batch conversion of profex .str files to TOPAS format .str files

Estimate crystallographic volumes. Web app hosted here: https://hofcalc.streamlit.app

A flexible and modular Python toolkit for multi-peak curve fitting, parameter management, visualization, and area analysis using scipy.optimize.curve_fit.

Automated analytics workflow for ZIF biocomposite datasets, including PXRD processing, human-in-the-loop phase assignment, crystallinity analysis, and structured JSON reporting.

A Python-based toolkit for automated powder X-ray diffraction analysis made for the course FYSC23. This project determines lattice constants, distinguishes between fcc and bcc structures via regression analysis, and estimates crystallite sizes using the powerxrd module. It also offers data cleaning routines to process raw diffraction files.