NanoGenLM: A paired-size benchmark dataset for alloy nanoparticle stability across material classes
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NanoGenLM is a paired-size benchmark dataset of DFTB+-relaxed alloy nanoparticles across perovskite, Heusler alloy, and metal hydride material classes. The dataset includes relaxed nanoparticle structures at R = 5 and 6 Å, relaxed bulk unit cells, structural descriptors, composition metadata, energy data, and associated result tables used in the study “NanoGenLM: A paired-size benchmark for alloy nanoparticle stability across material classes”.
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Zenodo创建时间：
2026-05-10
