A phonon dynamics framework for atomistic simulation is proposed for studying large-scale system with accuracy comparable to first-principles methods. In this framework, atomic dynamics are reformulated in terms of phonon degrees of freedom, where the localized phonon modes are derived from the phonon dispersion using the lattice Wannier function scheme. The phonon-coupling potential function is expressed analytically through symmetry-invariant terms, forming an effective Hamiltonian whose parameters are determined via an active-learning strategy based on first-principles calculations. We present a comprehensive workflow for constructing phonon dynamics potentials and demonstrate its general applicability to both perovskite ${\text{BaTiO}}_3$ and nonperovskite ${\text{NbOCl}}_2$ examples. This framework enables physically interpretable simulation for diverse materials with speedup of approximately two orders of magnitude compared with the conventional molecular dynamics simulations using first-principles-based potentials.

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• Lattice dynamics
• Phonons
• Machine learning
• Molecular dynamics