Leveraging active learning-enhanced machine-learned interatomic potential for efficient infrared spectra prediction
: Bhatia, Nitik; Rinke, Patrick; Krejčí, Ondřej
Publisher: Springer Science and Business Media LLC
: 2025
npj Computational Materials
: 324
: 11
: 2057-3960
DOI: https://doi.org/10.1038/s41524-025-01827-8
: https://doi.org/10.1038/s41524-025-01827-8
: https://research.utu.fi/converis/portal/detail/Publication/506128908
Infrared (IR) spectroscopy is a pivotal analytical tool as it provides real-time molecular insight into material structures and enables the observation of reaction intermediates in situ. However, interpreting IR spectra often requires high-fidelity simulations, such as density functional theory based ab-initio molecular dynamics, which are computationally expensive and therefore limited in the tractable system size and complexity. In this work, we present a novel active learning-based framework, implemented in the open-source software package PALIRS, for efficiently predicting the IR spectra of small catalytically relevant organic molecules. PALIRS leverages active learning to train a machine-learned interatomic potential, which is then used for machine learning-assisted molecular dynamics simulations to calculate IR spectra. PALIRS reproduces IR spectra computed with ab-initio molecular dynamics accurately at a fraction of the computational cost. PALIRS further agrees well with available experimental data not only for IR peak positions but also for their amplitudes. This advancement with PALIRS enables high-throughput prediction of IR spectra, facilitating the exploration of larger and more intricate catalytic systems and aiding the identification of novel reaction pathways.
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Open Access funding enabled and organized by Projekt DEAL.