Data sets for the publication "Repulsive interatomic potentials calculated at three levels of theory" by K. Nordlund, S. Lehtola and G. Hobler.

This file system package contains data sets for the publication "Repulsive interatomic potentials calculated at three levels of theory" by K. Nordlund, S. Lehtola and G. Hobler. It presents three quantum chemically calculated data sets ("MP2", "DMol", and "ZBL pair-specific") for diatomic interatomic potentials in the repulsive region, where the separation of the atoms is so short that the potential energy is >> 10 eV. The set also contains the fitted parameters for analytical NLH repulsive potentials that consist of a Coulomb term multiplied by a three-exponential screening function. The version from Oct 9, 2025 has updated NLH parameters for the pair Na-O (Z1=8, Z2=11). Otherwise the data is identical to before. The MP2 data sets contain potential data for all elements pairs Z1+Z2<=36, and the DMol, ZBL pair-specific and NLH potentials are proved for all elements pairs Z1, Z2 <=92. The data sets are arranged in the following directories: mp2/ : Data sets for the Hartree-Fock Moller-Plesset2 level calculations dmol/ : Data sets for the Density Functional Theory calculations with the DMOL code nlh/ : Coefficients for the fits of the Nordlund-Lehtola-Hobler potential to the DMol data sets zbl/ : Data sets for the pair-specific Ziegler-Biersack-Littmark potential calculations zbluniv/ : A directory with a Linux bash/awk script that generates the ZBL universal potential. zblspec/ : Coefficients for the pair-specific ZBL screening functions as contained in SRIM-2013. Each subdirectory has its own README.txt file giving additional details on the content of the directory and its subdirectories.本文件系统套件包含K. Nordlund、S. Lehtola与G. Hobler发表的论文《基于三种理论层级计算的排斥性原子间势能》（Repulsive interatomic potentials calculated at three levels of theory）对应的数据集。本套件提供了三类针对排斥区双原子原子间势能的量子化学计算数据集，分别为MP2（Hartree-Fock Møller-Plesset 2）、DMol以及齐格勒-比尔萨克-利特马克（Ziegler-Biersack-Littmark）元素对特异性势能：此类势能对应的原子间距极短，势能远大于10 eV。此外，套件还包含解析型诺德伦-莱托拉-霍布勒（Nordlund-Lehtola-Hobler）排斥势能的拟合参数，该势能由库仑项与三指数屏蔽函数相乘构成。 2025年10月9日更新的版本针对Na-O原子对（原子序数Z1=8，Z2=11）更新了NLH参数，其余数据与此前版本完全一致。 MP2数据集覆盖所有原子序数和Z1+Z2≤36的元素对势能数据；DMol、ZBL元素对特异性势能以及NLH势能则覆盖所有原子序数Z1、Z2≤92的元素对。 数据集按以下目录结构组织： `mp2/`：针对Hartree-Fock Møller-Plesset 2（MP2）能级计算的数据集 `dmol/`：采用DMol程序开展的密度泛函理论计算数据集 `nlh/`：将诺德伦-莱托拉-霍布勒（Nordlund-Lehtola-Hobler）势能拟合至DMol数据集所需的系数文件 `zbl/`：针对Ziegler-Biersack-Littmark（ZBL）元素对特异性势能开展计算得到的数据集 `zbluniv/`：包含Linux bash/awk脚本的目录，该脚本可生成通用ZBL势能 `zblspec/`：对应SRIM-2013中收录的ZBL元素对特异性屏蔽函数的系数文件 每个子目录均配有独立的`README.txt`文件，用以详细说明该目录及其子目录的内容细节。