Euphonic: inelastic neutron scattering simulations from force constants and visualisation tools for phonon properties

TL;DR

Euphonic is a new computational tool that efficiently simulates and visualizes phonon properties from force constants, facilitating comparison of inelastic neutron scattering data with theoretical models.

Contribution

It introduces Euphonic, a user-friendly, efficient software package that directly interfaces with ab-initio force constants for improved neutron scattering spectrum analysis.

Findings

Euphonic enables faster simulations of neutron scattering spectra.

It simplifies workflows by integrating with experimental analysis software.

The tool improves accuracy and efficiency in phonon property visualization.

Abstract

Interpretation of vibrational inelastic neutron scattering spectra of complex systems is frequently reliant on accompanying simulations from theoretical models. Ab-initio codes can routinely generate force constants, but additional steps are required for direct comparison to experimental spectra. On modern spectrometers this is a computationally expensive task due to the large data volumes collected. In addition, workflows are frequently cumbersome as the simulation software and experimental data analysis software often do not easily interface to each other. Here a new package, Euphonic, is presented. Euphonic is a robust, easy to use and computationally efficient tool designed to be integrated into experimental software and able to interface directly with the force constant matrix output of ab-initio codes.