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. 2021 Dec 17;18(1):441–447. doi: 10.1021/acs.jctc.1c00536

Figure 6.

Figure 6

RMSE of three mGGAs for the lattice parameter (left), cohesive energy (middle), and bulk modulus (right) calculated on the original full database, the seven materials set minimizing the PEIR, and three different size representative sets. The larger representative sets are extended versions of the smaller ones, including two and three materials from every cluster. The errors are scaled, so for every property, maximum errors have the same height.