Research data for "Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential"

This is a dataset related to the publication "Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential". The .zip files contain two main folders: 1. Device-scale molecular dynamics (MD) trajectories: this folder contains the device-scale MD trajectories generated in this work. 2. Atomic-cluster-expansion (ACE) potential model and training dataset: this folder includes the ACE model and its corresponding training dataset (GST-ACE-24). Detailed Contents: 1. The device-scale MD trajectories have been categorised according to the main text figures: "Simulations_of_cross-point_device": full-cycle simulations of cross-point device-scale model of Ge1Sb2Te4 (532,980 atoms) as shown in Fig. 3 of the paper. "Simulations_of_mushroom-type_device": crystallisation simulations of mushroom-type device-scale model of Ge1Sb2Te4 (794,808 atoms) as shown in Fig. 4 of the paper. 2. The ACE models trained in this work and the corresponding reference dataset: "GST-ACE-24.yace": the ACE potential file, ready for use in LAMMPS for ACE-MD simulations. "GST-ACE-24_training_dataset.xyz": the training dataset, provided in (extended) XYZ format.本数据集关联发表论文《基于定制化原子团簇展开势的存储材料全流程器件尺度模拟》（Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential）。 该压缩包包含两个主要文件夹： 1. 器件尺度分子动力学（Molecular Dynamics, MD）轨迹集：本文件夹包含本研究生成的器件尺度MD轨迹。 2. 原子团簇展开（Atomic-cluster-expansion, ACE）势模型与训练数据集：本文件夹包含ACE势模型及其对应训练数据集（GST-ACE-24）。 详细内容如下： 1. 器件尺度MD轨迹已根据论文正文中的图表进行分类： "Simulations_of_cross-point_device"：对应论文图3所示的Ge₁Sb₂Te₄（532,980个原子）交叉点器件尺度模型的全流程模拟。 "Simulations_of_mushroom-type_device"：对应论文图4所示的Ge₁Sb₂Te₄（794,808个原子）蘑菇型器件尺度模型的结晶模拟。 2. 本研究训练得到的ACE模型及对应参考数据集： "GST-ACE-24.yace"：ACE势文件，可直接用于LAMMPS中开展ACE-MD模拟。 "GST-ACE-24_training_dataset.xyz"：训练数据集，以（扩展）XYZ格式提供。