Data-driven reaction coordinate discovery in overdamped and non-conservative systems: application to optical matter structural isomerization

Abstract Optical matter (OM) systems consist of (nano-)particle constituents in solution that can self-organize into ordered arrays are bound by electrodynamic interactions. They also manifest non-conservative forces, and the motions nano-particles overdamped; i.e., they exhibit diffusive trajectories. We propose a data-driven approach based on principal components analysis (PCA) to determine collective modes overdamped systems, such as OM structures, harmonic linear discriminant (HLDA) time trajectories estimate reaction coordinate for structural transitions. demonstrate via electrodynamics-Langevin dynamics simulations six electrodynamically-bound nanoparticles an incident laser beam. The we discover is excellent accord with rigorous committor analysis, identified mechanism isomerization very good agreement experimental observations. PCA-HLDA discovery coordinates aid understanding eventually controlling including optical active systems.