Bayesian fitting of numerical models to experimental data, returning the full posterior rather than a single best fit. Built on NumPyro/JAX; especially suited to neutron/X-ray reflectivity curves via the md2reflect Abelès backend.
pyrratt
Fitting of arbitrary functions
Pyrratt performs Bayesian fitting of numerical models to experimental data. Instead of returning a single best fit, it returns the full posterior distribution — the natural object in which parameter correlations are visible rather than hidden.
Fitting of neutron / X-ray reflectivity curves
A special case of the above, and the original motivation for this software: Bayesian analysis of neutron and X-ray reflectivity curves with NumPyro, aimed at parameter-correlation studies (roughness, background, scale). This is built on the Abelès backend of md2reflect, a sibling project.
The underlying JAX/Numpyro framework makes it easy to write fully differentiable models and provides bayesian algorithms such as NUTS that can explore efficiently parameter spaces with high dimensionality and/or complex geometries.
Software developed or co-developed in the scope of the DAPHNE4NFDI consortium
Software to simulate and fit neutron and x-ray reflectometry and grazing-incidence small-angle scattering. The latter is computed as usual, using the distorted-wave Born approximation, hence the name. Users can set up arbitrary multilayer samples with interface roughness and embedded nanoparticles.
Compute Neutron and X-ray reflectivity from molecular dynamics simulations.
Sassena is a program to calculate X-ray and neutron scattering patterns from Molecular Dynamics simulations in the Born approximation.