The cubic mixed halide perovskite dataset

The data related to the article "Evaluation of performance of machine learning methods in mining structure-property data of halide perovskite materials" was published in the journal of Chinese Physics B. It contains two Excel files(Formation energy/Bandgap), which are described below: The calculated crystallographic and bandgap of cubic halide perovskites was studied by machine learning method in the article. And We calculated and collected 72 dimensional features that describe perovskite properties, including atomic radius, ionic radius, ionization energy, electron affinity, electronegativity, atomic number, atomic mass, HOMO, LUMO, LUMO-HOMO, mean value of B-X bond length, standard deviation of B-X bond length, coefficient of variation of B-X bond length, tolerance factor, octahedral factor, and their combined features.

与《卤化物钙钛矿材料的结构-性质数据挖掘中机器学习方法的性能评估》一文相关的数据集已发表于《中国物理B》期刊。该数据集包含两个Excel文件（形成能/带隙），具体描述如下：在上述文章中，通过机器学习方法研究了立方卤化物钙钛矿的晶体结构和带隙。我们计算并收集了72个描述钙钛矿性质的维度特征，包括原子半径、离子半径、电离能、电子亲和力、电负性、原子序数、原子质量、HOMO、LUMO、LUMO-HOMO、B-X键长平均值、B-X键长标准差、B-X键长变异系数、容忍因子、八面体因子及其组合特征。