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

Tools for (P)XRD prediction

This software is a plugin for the Veusz software. It is designed to load DQL files produced by the X-ray diffractometer D8 Brucker.

Python code for obtain EOS for data.

Contains code to train neural networks based on simulated powder XRDs from synthetic crystals.

Guided automated integration of 2D images to 1D patterns using pyFAI

A converter from PDF format Powder Diffraction File to CSV file.

A set of scripts for constructing diffractograms taken in the operando mode during charge-discharge of the electrode material.

Generates CSV and XLSX files from raw xrd.out files

Scripts to convert data between some X-ray diffraction and Rietvield refinement file formats.

The repo for x-ray diffraction pattern crystallography via deep learning.

Accelerated molecular crystal structure determination from powder diffraction data

This repository holds Python scripts used for day-to-day data analysis required by my graduate degree.

Tools for simulating x-ray diffraction. Detailed documentation is found at the below link.

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.