Cross-Temperature Defect Identification in Atomistic Simulations via Multi-Level Domain Alignment

Abstract

Identifying atomic defects at elevated temperature is difficult because thermal fluctuations blur the local symmetry that both geometric heuristics and supervised classifiers rely on: trustworthy labels exist in low-temperature reference configurations, while the high-temperature regime where robust analysis matters most is effectively unlabeled. We cast this as a cross-temperature domain-shift problem and align the two domains at three levels: an equivariant denoiser at the input level, cross-temperature contrastive learning at the representation level, and a morphology-aware regularizer that steers predictions toward the compact geometry of physical defect structures. Because no atom-wise truth exists at temperature, we further introduce a label-free evaluation suite that scores predicted defect structures along five spatial and physics-based axes, enabling model assessment and selection without high-temperature labels. Near the melting point, the framework identifies vacancies and self-interstitial atoms across face-centered-cubic, body-centered-cubic, and hexagonal-close-packed iron systems with every interstitial localized and zero false detections in every vacancy system against Wigner-Seitz ground truth, with no high-temperature labels used in training. It sustains this fidelity on a million-atom, 2.5 ns trajectory, resolving single vacancy hops and complete Frenkel-pair recombination, and captures grain-boundary phase transformations in aluminum bicrystals, distinguishing two nucleation modes. Multi-level domain alignment thus offers a practical, label-efficient route to temperature-robust structural analysis of large-scale molecular dynamics.