Inverse Design of Novel Antiferromagnets Through Symmetry-aware Generation

Antiferromagnets (AFMs) offer unique advantages for next-generation spintronic devices, yet their discovery remains hindered by the vast chemical space and the lack of symmetry-aware design strategies. Here we present a symmetry-informed generative framework that explicitly encodes crystal symmetry into the structural representation, enabling targeted exploration of high-symmetry crystals in which antiferromagnetic states are favored. Combined with an efficient high-throughput screening pipeline integrating structural relaxation, stability evaluation, and magnetic classification, this approach enables rapid identification of promising candidates from a large pool of generated structures. From 110,000 candidates, we identify 80 high-symmetry AFMs, including several previously unreported compounds. Among them, four structures, SmCoNiP₂, LiYbCo₂As₂, MnGe, and Rb₂VO₃ are confirmed to exhibit robust antiferromagnetic ground states, spin‑degenerate electronic structures, and both thermodynamic and dynamical stability. Our results establish a general inverse-design strategy that links crystal symmetry with magnetic order, providing a viable pathway for accelerating the discovery of AFMs.