AtomWorld-Mirror: Macro-Step World Modeling of Critical Evolution Backbones for Materials Dynamics

Ziming Pan, Ruge Zhang, Haozhi Han, Junkai Zhou, Xingyuan Chen +5

Atomistic simulation is a fundamental tool for studying long-term materials evolution, from diffusion and defect dynamics to interfacial reactions and fracture. Yet conventional simulators typically advance at microscopic resolution, spending substantial computation on low-impact local updates before reaching structurally consequential states, an evolutionary-resolution bottleneck that limits long-horizon simulation. We propose AtomWorld-Mirror, a time-aware macro-step world model for the critical evolution backbone of atomic systems. For Step-Wise atomistic simulation, AtomWorld-Mirror distills short micro-event segments into physically reachable transitions between key states, jointly predicting sparse structural edits and accumulated physical time through latent macro-step dynamics. Local reachability, inventory conservation, and continuous-time consistency constrain each transition. By amortizing local atomic physics into a reusable latent macro model and replacing explicit micro-event replay with macro-step inference, this formulation provides a path toward substantially faster prediction of long-term materials evolution while preserving structural validity and time…