BOTnet ACAC 2022 test 300K MD

Test set of decorrelated geometries sampled from 300 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package.

本测试集包含从300 K的K边势（xTB）分子动力学模拟中提取的无相关性几何结构。该乙酰丙酮数据集通过在300 K下采用朗之万热力学控制，基于半经验GFN2-xTB理论级别进行长时间的分子动力学模拟生成。结构配置以每皮秒（ps）的间隔进行采样，随后使用密度泛函理论（DFT）对所得配置集进行重新计算，计算中采用了PBE交换关联泛函，结合D3散度校正和def2-SVP基组，以及采用ORCA电子结构软件包的非常紧密自洽场（SCF）收敛设置。