PaiNN dataset and model for LGPS

Can be used to run MD with the NeuralForceField repository. Units for the dataset are: kcal/mol for energy, kcal/mol-Å for forces, Å for units of length.本数据集可配合神经力场（NeuralForceField）代码仓库开展分子动力学（Molecular Dynamics，MD）模拟任务。该数据集的单位定义如下：能量单位为千卡每摩尔（kcal/mol），力的单位为千卡每摩尔·埃（kcal/mol-Å），长度单位为埃（Å）。