A 3D-CNN surrogate predicts W-H migration barriers with 0.124 eV MAE and runs 23,000 times faster than NEB, enabling on-the-fly hybrid MD/kMC modeling of plasma-wall interactions.
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Development of a 3D-CNN-based Prediction Model for Migration Barriers in Plasma-Wall Interactions
A 3D-CNN surrogate predicts W-H migration barriers with 0.124 eV MAE and runs 23,000 times faster than NEB, enabling on-the-fly hybrid MD/kMC modeling of plasma-wall interactions.