MSE测试集

MSE测试集是由马克斯·普朗克学会弗里茨·哈伯研究所创建的数据集，旨在为计算材料科学与工程提供精确且易于访问的晶体性质数据。该数据集包含超过10,000次计算，记录了广泛的电子结构方法在数值原子中心轨道框架内的综合收敛测试。数据集通过专门的网站提供，不仅允许轻松访问所有参考数据，还提供了用户友好的图形工具进行后处理错误分析。MSE测试集的应用领域包括高级方法开发、高通量计算和数据分析，旨在解决电子结构方法的适用性和局限性问题。

The MSE Test Set is a dataset developed by the Fritz Haber Institute of the Max Planck Society, aiming to provide accurate and easily accessible crystalline property data for computational materials science and engineering. This dataset contains over 10,000 calculations, documenting comprehensive convergence tests of a wide range of electronic structure methods within the framework of numerical atomic-centered orbitals. The dataset is accessible via a dedicated website, which not only enables easy access to all reference data but also provides user-friendly graphical tools for post-processing error analysis. The MSE Test Set finds applications in advanced method development, high-throughput computing and data analysis, and is designed to address the applicability and limitations of electronic structure methods.