Extended Excited-state Molecular Dynamics (xxMD) dataset

本研究开发了名为xxMD的数据集，由芝加哥大学等机构创建，专注于分子动力学模拟中的非绝热动力学。数据集包含四种分子系统，通过非绝热动力学采样，涵盖了化学反应的全过程，包括反应物、过渡态和产物。数据集的创建过程涉及使用高精度的量子化学计算方法，如SA-CASSCF和KS-DFT，确保了数据的准确性和可靠性。xxMD数据集的应用领域广泛，旨在解决现有数据集在模拟化学反应时存在的局限性，提供更全面的化学反应过程模拟，从而推动神经力场模型的发展和优化。

This study developed the xxMD dataset, which was created by institutions including the University of Chicago and focuses on nonadiabatic dynamics in molecular dynamics simulations. The dataset includes four molecular systems, which were sampled via nonadiabatic dynamics sampling and cover the entire course of chemical reactions, including reactants, transition states, and products. The development of the xxMD dataset involved the use of high-precision quantum chemistry computational methods such as SA-CASSCF and KS-DFT, ensuring the accuracy and reliability of the data. The xxMD dataset has broad application potential, aiming to resolve the limitations of existing datasets in simulating chemical reactions, provide more comprehensive simulations of chemical reaction processes, and thus advance the development and optimization of neural force field models.