Silicon phonons with a MACE foundation model, benchmarked across four machines — phono3py displacement force sets as the textbook CUDA-graph workload (capture once, replay 111x; x12 single, x28 batched). Sister project to phosbench.
benchmarking pytorch phonons phonopy gpu-acceleration mace silicon machine-learning-interatomic-potentials cuda-graphs phono3py
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Updated
Jul 6, 2026 - Python