Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

This zip file contains datasets for training Behler-Parrinello neural networks using the n2p2 software. Both DFT and VQE training sets are given for both the water monomer and dimer dataset.

本压缩包包含用于借助n2p2软件训练贝赫勒-帕里内罗神经网络（Behler-Parrinello Neural Networks）的数据集。针对水分子单体与二聚体数据集，均提供了密度泛函理论（Density Functional Theory，DFT）训练集与变分量子本征求解器（Variational Quantum Eigensolver，VQE）训练集。