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Machine learned interatomic potentials using random features

Engineering and Technology

Machine learned interatomic potentials using random features

G. Dhaliwal, P. B. Nair, et al.

Discover a groundbreaking method for modeling interatomic interactions featuring rapid parameter estimation and impressive reductions in training time. This innovative approach, developed by Gurjot Dhaliwal, Prasanth B. Nair, and Chandra Veer Singh, showcases exceptional accuracy in predicting forces and energy, aligning closely with density functional theory results.

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~3 min • Beginner • English
Abstract
We present a method to model interatomic interactions such as energy and forces in a computationally efficient way. The proposed model approximates the energy/forces using a linear combination of random features, thereby enabling fast parameter estimation by solving a linear least-squares problem. We discuss how random features based on stationary and non-stationary kernels can be used for energy approximation and provide results for three classes of materials, namely two-dimensional materials, metals and semiconductors. Force and energy predictions made using the proposed method are in close agreement with density functional theory calculations, with training time that is 96% lower than standard kernel models. Molecular Dynamics calculations using random features based interatomic potentials are shown to agree well with experimental and density functional theory values. Phonon frequencies as computed by random features based interatomic potentials are within 0.1% of the density functional theory results. Furthermore, the proposed random features-based potential addresses scalability issues encountered in this class of machine learning problems.
Publisher
npj Computational Materials
Published On
Jan 17, 2022
Authors
Gurjot Dhaliwal, Prasanth B. Nair, Chandra Veer Singh
Tags
interatomic interactions
random features
energy approximation
density functional theory
scalability
molecular dynamics
computational efficiency
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