REPAIRING CORRUPTED CRYSTAL STRUCTURES WITH GEOMETRY-GUIDED MULTI-BRANCH RELAXATION

Crystal repair complements generation: recovering the intended structure from a corrupted input at fixed composition, using the geometry that survives corruption. Every atom is still there; which positions may be trusted is not known in advance. A shared collision projection reads short-range separations in the input and proposes where to start. Five CHGNet refinement routes relax that start under different degrees of freedom and tolerances. A frozen ExtraTrees selector reads observable geometric changes and candidate-level energy, force, and stress, then emits one structure. Clean structures and corruption labels stay hidden at inference and inform matching and subgroup analysis only after every prediction is fixed. On 2,520 corrupted test inputs, multi-branch repair matches 76.35% (1,924/2,520), against 44.01% (1,109/2,520) for relaxation-only and 29.96% (755/2,520) for the unchanged input, the share already inside the matcher tolerance; the 32.34-point gain over relaxation-only is bought with five relaxations against one. Match is highest for atom overlaps and lattice distortions, and lower for coordinate noise and coordination defects.