Essential Scattering Applications for Everyone. Overview

TL;DR

ESCAPE is a versatile Python framework that simplifies creating, customizing, and sharing applications for simulating and fitting various X-ray and neutron scattering data, integrating with Jupyter notebooks for interactive use.

Contribution

It introduces a modular, independent core with advanced features like algebraic parameter dependencies and multi-model fitting, enhancing scattering data analysis tools.

Findings

Supports multiple scattering techniques including reflectometry and diffraction.

Enables complex parameter dependencies and simultaneous multi-model fitting.

Provides a user-friendly interface via Jupyter notebooks for customization and sharing.

Abstract

ESCAPE is a free python package and framework for creating applications for simulating and fitting of X-ray and neutron scattering data with current support for specular reflectivity, polarized neutron reflectometry, high resolution X-ray diffraction, small angle scattering with future support for off-specular scattering from structured samples with complicated morphology. Utilizing current features of Jupyter project, it allows to create highly customized applications in the format of notebooks. These notebooks, being shared with other users, can be used directly or started as web applications with graphical user interface. This paper is a brief overview of the core and scattering packages providing description of the major features with code examples. The following features make ESCAPE different from other projects: independent from scattering applications core, which provides access to models building blocks like parameters, variables, functors, data objects, models and optimizers; support of arithmetic operations and algebraic expressions on parameters and functors, offering models with complex dependencies of parameters; math module with standard mathematical functors and special functors which perform numerical integration over variable or parameter, supplying customization of intensity model; simultaneous fit of several models, also for models with different dimensions. Check our web site https://escape-app.net/ for further information.