Models for atomistic simulations: beyond interatomic potentials

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• Filippo Bigi, EPFL, Switzerland
• Monday 03 November 2025, 14:00-14:30
• https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

If you have a question about this talk, please contact Dr Fabian Berger.

Machine-learned interatomic potentials have greatly enhanced the efficiency and scope of atomistic simulations. Beyond learning potential energy surfaces, modeling other physical quantities can yield further acceleration. As one example, we will discuss the direct prediction of interatomic forces, which achieves a two- to threefold speedup compared to computing forces as derivatives of an energy model. When employed with care, simulations based on such force models can reproduce physical observables with full fidelity. Building on this idea, we introduce both symmetry-preserving and symmetry-free strategies for long-time-step molecular dynamics, in which future atomic positions and momenta are predicted directly. This emerging paradigm enables up to two orders of magnitude acceleration relative to standard machine-learned potentials, dramatically extending the accessible time scales in atomistic models.

This talk is part of the Lennard-Jones Centre series.

This talk is included in these lists:

• Hanchen DaDaDash
• Lennard-Jones Centre
• https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

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