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- Use squared Euclidean distance Instead of full Euclidean distance between atoms - avoid computing sqrt. In function
getRclashvkernels/classification.clreturn squared distances (e.g., 2.5 -> 6.25 etc.). Add new functionlengthNormSq3inkernels\vector3.cl, that returns squared Euclidean distance. - Optimize memory access by transposing atom data to speed up scanning through atom pairs.
- Efficient computation of sum of squared distances: https://www.geeksforgeeks.org/sum-of-squares-of-distances-between-all-pairs-from-given-points/
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