A dataset of DFT energies and forces for carbon allotropes of monolayer graphene, bilayer graphene, graphite, and diamond

The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration.本数据集包含单原子层石墨烯、双层石墨烯、石墨及金刚石在多种状态下的体系能量与原子受力数据，涵盖应变静态结构以及源自从头算分子动力学（ab initio MD）轨迹的构型。本数据集总计4788组构型，均通过使用维也纳从头算模拟包（VASP）完成的密度泛函理论（DFT）计算生成。所有能量与原子受力数据均以扩展XYZ格式（extended XYZ format）存储，每组构型对应一个独立文件。