Data publication: Machine Learning-Driven Structure Prediction for Iron Hydrides

Here, we provide the training datasets and the resulting neural network potential for exploring the potential energy surfaces of the FeH system using the minima hopping method....

在此，我们提供了用于借助极小值跳跃法（Minima Hopping Method）探究FeH体系势能面（Potential Energy Surface）的训练数据集与所得神经网络势（Neural Network Potential）。