Luis Soriano‐Agueda

Data Compression of the D1200 Suite: Achieving the Optimal Balance Between Size and Accuracy with the Diet‐ D200 Subset

ABSTRACT The evaluation of non‐covalent interactions remains a cornerstone of density functional theory benchmarking, yet the increasing size of reference datasets like the D1200 presents a significant computational bottleneck. This work introduces an optimized “Diet‐D1200” proto...