C++ toolkit for post-processing molecular dynamics trajectories, with a focus on high-performance static and dynamic analyses of amorphous/glassy/polymer materials.

LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.

A simple matlab code to compute the structure factor S(q) from pair correlation function g(r)

MATLAB Code to Simulate Basic XRD Patterns

Compute structure factor of stationary and isotropic point processes

spatialstats is collection of statistical tools and utility routines used to analyze the multi-scale structure of 2D and 3D spatial fields and particle distributions.

Scatterkit does SAXS and other scattering analysis of molecular dynamics simulations

Julia library that provides routines to calculate the structure factor of liquids

A package to calculate typical pair correlations, such as Percus-Yevick, and to calculate specific particle configurations from a given pair correlation.

My collection of functions commonly encountered in C/C++ programs for physical modelling and simulation.

Regime diagnostics for spatiotemporal kernels K(r,t), 1D-4D: transport × coherence classification, isotropic S(k,ω) via Hankel/spherical-Bessel, plus stateflow — a domain-agnostic trajectory layer. NumPy/SciPy only. pip install kernel-dynamics-viewer

SAS analysis toolkit for different models with bootstrap uncertainty, structure factors, and HPC cluster support. Optimized C extensions for efficient scattering calculations.

Provides Python routines for estimating the structure factor of stationary spatial point processes using multitaper and kernel estimators.