Research data for "Exploring the configurational space of amorphous graphene with machine-learned atomic energies"

This dataset supports the paper: "Exploring the configurational space of amorphous graphene with machine-learned atomic energies" (https://doi.org/10.1039/D2SC04326B). Trajectory data for the 200-atom structures (Fig. 3) and the final configurations for the 612-atom structures as well as the GAP-17-optimised 610-atom structure from Toh et al are provided (Fig. 4). Additionally, the structures used for data analysis in Fig. 5 are given. The files are in extended xyz (.xyz) format and contain the raw data for coordinates, forces, and atomic energies (labelled 'c_1'). The files also contain the atomic energies relative to pristine graphene, labelled "Energy_per_atom", and the locally averaged energy relative to pristine graphene, labelled "NN_Energy_per_atom". Topological information is included at the end of the .xyz file for the 612-atom structures ('fig_4'/) and for the structures in 'fig_5/'. All raw atomic energies were computed using LAMMPS default settings and were output with six significant figures, with the exception of the Toh et al. structure (for which ASE was used, outputting a higher number of significant figures). The data can be read using, for example, the Atomic Simulation Environment (ASE), or visualised using Ovito.本数据集支持论文《探索非晶石墨烯的构型空间与机器学习原子能量》（https://doi.org/10.1039/D2SC04326B）。本数据集提供了200原子体系的轨迹数据（对应图3），以及612原子体系的最终构型，同时包含Toh等人研究中经GAP-17优化的610原子体系构型（对应图4）。此外，还提供了图5数据分析所用的相关结构。所有文件均采用扩展xyz（extended xyz）格式，内含坐标、受力及原子能量（标注为'c_1'）的原始数据。文件中还包含相对于本征石墨烯（pristine graphene）的原子能量（标注为"Energy_per_atom"），以及相对于本征石墨烯的局域平均能量（标注为"NN_Energy_per_atom"）。对于路径'fig_4/'下的612原子体系，以及'fig_5/'中的结构，其拓扑信息已包含在.xyz文件的末尾。所有原始原子能量均采用LAMMPS默认参数计算，保留六位有效数字输出；Toh等人的构型除外，该构型使用原子模拟环境（Atomic Simulation Environment, ASE）生成，输出的有效数字位数更多。该数据集可通过原子模拟环境（ASE）等工具读取，或通过Ovito进行可视化。