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.