Research data supporting "MACE-OFF23"

This repository contains train and test datasets for MACE-OFF23 forcefields.

The core of the training set is the SPICE dataset.
95% of the data were used for training and validation, and 5% for testing. The MACE-OFF23 model is trained to reproduce the energies and forces computed at the ωB97M-D3(BJ)/def2-TZVPPD level of quantum mechanics, as implemented in the PSI4 software [56].
We have used a subset of SPICE that contains the ten chemical elements H, C, N, O, F, P, S, Cl, Br, and I, and has a neutral formal charge. We have also removed the ion pairs subset. Overall, we used about 85% of the full SPICE dataset.

Files are provided in extended xyz format and contain energies and force data in units of eV and eV/Angstrom

本仓库包含了用于 MACE-OFF23 力场的训练集和测试集。训练集的核心为 SPICE 数据集。其中95%的数据用于训练与验证，剩余5%用于测试。MACE-OFF23 模型旨在复现量子力学 ωB97M-D3(BJ)/def2-TZVPPD 能级下计算得到的能量和力，该计算方法由 PSI4 软件实现 [56]。我们选取了包含氢（H）、碳（C）、氮（N）、氧（O）、氟（F）、磷（P）、硫（S）、氯（Cl）、溴（Br）和碘（I）等十种化学元素的 SPICE 子集，并保持其电中性。同时，我们剔除了离子对子集。总体而言，我们使用了 SPICE 数据集的约85%。所提供文件采用扩展的 xyz 格式，并包含以电子伏特（eV）和电子伏特/埃（eV/Angstrom）为单位的能量和力数据。