HotRelax is a high-order tensor message-passing neural network trained on paired unrelaxed-relaxed structures to predict relaxed crystal geometries in a single forward pass without force labels or iteration.
1”, whereas fi xed atoms are labeled “0
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2026 1verdicts
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High-order tensor neural network for iteration-free structure relaxation
HotRelax is a high-order tensor message-passing neural network trained on paired unrelaxed-relaxed structures to predict relaxed crystal geometries in a single forward pass without force labels or iteration.