Indirect learning and physically guided validation of interatomic potential models

Journal article

Machine learning (ML) based interatomic potentials are emerging tools for material simulations, but require a trade-off between accuracy and speed. Here, we show how one can use one ML potential model to train another: we use an accurate, but more computationally expensive model to generate reference data (locations and labels) for a series of much faster potentials. Without the need for quantum-mechanical reference computations at the secondary stage, extensive reference datasets can be easily generated, and we find that this improves the quality of fast potentials with less flexible functional forms. We apply the technique to disordered silicon, including a simulation of vitrification and polycrystalline grain formation under pressure with a system size of a million atoms. Our work provides conceptual insight into the ML of interatomic potential models and suggests a route toward accelerated simulations of condensed-phase systems.

Authors: Morrow, JD; Deringer, VL

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Institute of Physics
• Journal: The Journal of Chemical Physics
• Volume: 157
• Issue: 10
• Pages: 104105-104105
• Article number: 104105
• Publication date: 2022-09-08
• DOI: 10.1063/5.0099929
• EISSN: 1089-7690
• ISSN: 0021-9606
• Language: English
• Keywords: Statistical physics; Physics; Thermodynamics; Interatomic potential; Computation; Computational science; Algorithm; Computer science; Molecular dynamics; Chemistry; Work (physics); Computational chemistry