ReaxFF parameter optimization for β-Ga₂O₃ MD simulations using Gaussian process Bayesian optimization

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It would obviously be a lot of work to design and validate a solution! Thankfully, we already have a proposal with these goals that has been in development for years: the WebAssembly Component Model.

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If executed well, Delaunay-based tetrahedral dithering can outperform the N-convex method and produce results that rival Knoll’s algorithm. The devil is in the detail however, as actually implementing a robust Delaunay triangulator is a non-trivial task, especially where numerical stability is concerned. The additional memory overhead required by the triangulation structure may also be a concern.