JKML allows multi-node parallelization for kernel construction within the KRR calculations. However, even with this parallelization, it becomes computationally demanding to train on more than 100k data points. For each test structure, we offer training data set reduction based on structure similarity, thus removing the need for training on redundant or unnecessary structures. Here, we utilize the MBTR representation, as implemented in the DScribe 99 library, to calculate the distribution of atom-specific bonds and bond angles 𝜌 MBTR of each structure 𝑥 𝑖 . Furthermore, we define the similarity between two structures by calculating the overlap of the two distributions at given bond lengths (𝑟 ∈ ⟨0.7, 2⟩ Å) and eventually also bond angles (𝛼 ∈ ⟨0, 2𝜋⟩ rad)