Cutoff radius: Selecting the cutoff radius (maximum interaction distance between atoms in a cluster space) for different orders of IFC is critical for quality fitting. The number of IFC components grows combinatorially with cutoffs, which can be especially limiting for higherorder IFCs, even with implemented symmetry and sum rules constraints in HiPhive. . This again requires a trade-off of accuracy and computational feasibility at the high-throughput level. If too large cutoffs are used, not only does computational demand quickly increase to an undesirable level, but the accuracy may also decrease due to parameter-equation imbalance by underfitting. If cutoffs are too small, on the other hand, lattice dynamics may not be captured to a sufficient level of physical accuracy.