xPDFsim documentation

Welcome to the xPDFsim documentation. This code allows you to simply generate X-ray pair distribution functions (xPDFs) based on cif files.

Features

• Stable parsing of cif files with pymatgens cif parser

• Simulation of \(G(r)\) , \(g(r)\) , and \(R(r)\) functions

• Simulation of all element-element partial xPDFs

• Interactive bokeh graphs

• Export of the simulated xPDFs to a csv file

Contents:

• Installation
• Introduction
• Usage