Data for "Diverse polymorphism in Ruddlesden-Popper chalcogenides"

This record contains:1. database with data from density functional theory calculations used for training a neuroevolution potential (NEP) for the Ruddlesden-Popper chalcogenides2. the NEP machine learning interatomic potential3. test and training set used to construct the potential本数据集包含以下三部分内容： 1. 用于训练鲁德尔斯登-波普尔硫族化合物（Ruddlesden-Popper chalcogenides）神经进化势（NEP）的密度泛函理论（density functional theory）计算数据库； 2. 该神经进化势（NEP）机器学习原子间势； 3. 用于构建该势场的训练集与测试集。