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

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If the number of candidates for each pixel grows too large (as is common in algorithms such as Knoll and Yliluoma) then sorting the candidate list for every pixel can have a significant impact on performance. A solution is to instead sort the palette in advance and keep a separate tally of weights for every palette colour. The weights can then be accumulated by iterating linearly through the tally of sorted colours.

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