NanoGenLM: A paired-size benchmark dataset for alloy nanoparticle stability across material classes

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”.NanoGenLM是一款配对尺寸基准数据集，涵盖钙钛矿、赫斯勒合金（Heusler alloy）以及金属氢化物三类材料体系下经DFTB+弛豫的合金纳米颗粒。该数据集包含半径R为5埃与6埃的弛豫纳米颗粒结构、弛豫体相原胞、结构描述符、组分元数据、能量数据，以及刊载于研究论文《NanoGenLM: A paired-size benchmark for alloy nanoparticle stability across material classes》中的相关结果表格。