NanoGenHT: A paired-size benchmark for nanoparticle stability across material classes

Résumé fourni par la source

NanoGenHT is a paired-size benchmark of DFTB+-relaxed nanoparticles across perovskite, Heusler, and metal hydride material classes. The benchmark includes relaxed nanoparticle structures at R = 5 and 6 Å, relaxed bulk unit cells, structural descriptors, cohesive-energy data referenced to isolated atoms, composition metadata, composition-disjoint machine-learning splits, and associated result tables used in this study. This revised release adds cohesive-energy-per-atom data (nature_comm_dataset_cohesive.csv), isolated-atom reference energies (isolated_energies.json), composition-disjoint train/validation/test splits (composition_splits.json), and relaxation-stability labels replacing the previous confidence labels.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.