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是一款涵盖钙钛矿、赫斯勒合金（Heusler alloy）与金属氢化物三类材料的、经DFTB+弛豫处理的合金纳米颗粒配对尺寸基准数据集。该数据集包含尺寸参数R为5 Å与6 Å的弛豫纳米颗粒结构、弛豫体相原胞、结构描述符、组成元数据、能量数据，以及研究论文《NanoGenLM：跨材料类别的合金纳米颗粒稳定性配对尺寸基准》中所使用的相关结果表格。