Debyer

Debyer and companion programs analyze and manipulate atomistic models. In particular, debyer can calculate powder diffraction pattern of virtual sample using the Debye scattering formula. It takes as an input a file with positions of all the atoms in the virtual sample (up to tens of millions of atoms, perhaps even more) and can output x-ray and neutron powder diffraction pattern, total scattering structure function, pair distribution/correlation function (PDF/PCF) and related functions (RDF, reduced PDF).
Find Debyer at: https://github.com/wojdyr/debyer