Benchmarking Universal Machine Learning Interatomic Potentials for Real-Time Analysis of Inelastic Neutron Scattering Data

TL;DR

This paper benchmarks universal machine learning interatomic potentials (uMLIPs) for phonon calculations and their application in real-time analysis of inelastic neutron scattering data, demonstrating their speed and accuracy.

Contribution

It provides a comprehensive benchmark of several uMLIPs on a large inorganic crystal database and evaluates their effectiveness in real-world neutron scattering data analysis.

Findings

uMLIPs can accurately predict phonons for many materials

They significantly reduce computation time compared to traditional methods

Some models show limitations in certain complex materials

Abstract

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while widely used, are computationally expensive and demand substantial expertise. Emerging universal machine learning interatomic potentials (uMLIPs) offer a transformative alternative by employing pre-trained neural network surrogates to predict interatomic forces directly from atomic coordinates. This approach dramatically reduces computation time and minimizes the need for technical knowledge. In this paper, we produce a phonon database comprising nearly 5,000 inorganic crystals to benchmark the performance of several leading uMLIPs. We further assess these models in real-world applications by using them to analyze experimental inelastic neutron scattering data collected on a variety of materials. Through detailed comparisons, we identify the strengths and limitations of these uMLIPs, providing insights into their accuracy and suitability for fast calculations of phonons and related properties, as well as for real-time interpretation of neutron scattering spectra. Our findings highlight how the rapid advancement of AI in science is revolutionizing experimental research and data analysis.