aC JCP 2023 train

Test split from the 216-atom amorphous portion of the aC_JCP_2023 dataset. The amorphous carbon dataset was generated using ab initio calculations with VASP software. We utilized the LDA exchange-correlation functional and the PAW potential for carbon. Melt-quench simulations were performed to create amorphous and liquid-state structures. A simple cubic lattice of 216 carbon atoms was chosen as the initial state. Simulations were conducted at densities of 1.5, 1.7, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 to produce a variety of structures. The NVT ensemble was employed for all melt-quench simulations, and the density was adjusted by modifying the size of the simulation cell. A time step of 1 fs was used for the simulations. For all densities, only the Γ points were sampled in the k-space. To increase structural diversity, six independent simulations were performed.In the melt-quench simulations, the temperature was raised from 300 K to 9000 K over 2 ps to melt carbon. Equilibrium molecular dynamics (MD) was conducted at 9000 K for 3 ps to create a liquid state, followed by a decrease in temperature to 5000 K over 2 ps, with the system equilibrating at that temperature for 2 ps. Finally, the temperature was lowered from 5000 K to 300 K over 2 ps to generate an amorphous structure.During the melt-quench simulation, 30 snapshots were taken from the equilibrium MD trajectory at 9000 K, 100 from the cooling process between 9000 and 5000 K, 25 from the equilibrium MD trajectory at 5000 K, and 100 from the cooling process between 5000 and 300 K. This yielded a total of 16,830 data points.Data for diamond structures containing 216 atoms at densities of 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 were also prepared. Further data on the diamond structure were obtained from 80 snapshots taken from the 2 ps equilibrium MD trajectory at 300 K, resulting in 560 data points.To validate predictions for larger structures, we generated data for 512-atom systems using the same procedure as for the 216-atom systems. A single simulation was conducted for each density. The number of data points was 2,805 for amorphous and liquid states

本数据集源自aC_JCP_2023数据集中由216原子组成的非晶部分。该非晶碳数据集通过VASP软件进行从头计算生成。本研究采用局域密度近似（LDA）交换关联泛函和PAW势函数处理碳原子。通过熔融淬火模拟构建了非晶态和液态结构。以由216个碳原子构成的三阶简单晶格作为初始状态。在密度为1.5至3.5 g/cm³的范围内进行了模拟，以生成多样化的结构。所有熔融淬火模拟均采用NVT系综，并通过调整模拟单元的尺寸来调整密度。模拟时间步长为1 fs。对于所有密度，仅在k空间中的Γ点进行采样。为增加结构多样性，进行了六次独立的模拟。在熔融淬火模拟中，温度在2 ps内从300 K升至9000 K以熔化碳。在9000 K下进行3 ps的平衡分子动力学（MD）模拟以创建液态，随后在2 ps内将温度降至5000 K，系统在该温度下平衡2 ps。最后，在2 ps内将温度从5000 K降至300 K，以生成非晶结构。在熔融淬火模拟过程中，从9000 K的平衡MD轨迹中提取了30个快照，从9000 K至5000 K的冷却过程中提取了100个快照，从5000 K的平衡MD轨迹中提取了25个快照，以及从5000 K至300 K的冷却过程中提取了100个快照，共计得到16,830个数据点。在密度为2.4、2.6、2.8、3.0、3.2、3.4和3.5 g/cm³的条件下，还准备了包含216个原子的钻石结构数据。通过在300 K的2 ps平衡MD轨迹中提取80个快照，进一步获得了有关钻石结构的数据，共得到560个数据点。为验证对更大结构的预测，采用与216原子系统相同的程序生成了包含512个原子的系统数据，每个密度下进行一次模拟。非晶态和液态状态的数据点数量分别为2,805。