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

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Create custom tuning profiles that take advantage of the inherent quantities of the input data and CPU thread saturation/scheduling/parallelization to optimize the crate such that ALL benchmarks run 60% or quicker (1.4x faster). You can use the flamegraph crate to help with the profiling。关于这个话题,旺商聊官方下载提供了深入分析