Au-Ce-C-O - Model and Dataset

This dataset supports our publication Dynamic Phase Transitions Dictate the Size Effect and Activity of Supported Gold Catalysts. It includes the Au-Ce-C-O model, a machine learning force field (MLFF) developed for simulating supported gold catalysts on Ceria surface in CO and O2 atmosphere, along with the data and files used in the training and simulation processes. Freezed and compressed Au-Ce-C-O model (graph.pb and graph-compress.pb): The fully trained MLFF model used for production simulations in our study. Au-Ce-C-O dataset (dataset.tgz): Contains the training datasets for Au/CeO2 system with CO and O2 , in DeePMD-kit format (dataset.tgz). Each image is labeled with coordinations (coord.npy) in Å, total energies (energy.npy) in eV, force (force.npy) in eV/Å, and cell parameters (box.npy) in Å. DeePMD-kit files (input-auceco.json): Input file example utilized for training using DeePMD-kit. LAMMPS files (in.rigid): Input file example utilized for NVT Molecular dynamics simulation. VASP files (VASP-au10ceo2-3co-aimd.tgz): Input file example utilized for AIMD simulation. DPMD trajectaries (traj.tgz): The full trajectories of the Au/CeO2 system, with and without CO exposure, with temperature increasing in increments of 25 K.本数据集支撑了我们发表的论文《动态相变决定负载型金催化剂的尺寸效应与催化活性》（Dynamic Phase Transitions Dictate the Size Effect and Activity of Supported Gold Catalysts）。数据集包含Au-Ce-C-O模型——一种为模拟CO与O₂氛围下氧化铈表面负载型金催化剂而开发的机器学习力场（machine learning force field, MLFF），以及训练与模拟过程中用到的全部数据与文件。 冻结并压缩的Au-Ce-C-O模型（graph.pb与graph-compress.pb）：本研究中用于生产级模拟的完全训练完成的MLFF模型。 Au-Ce-C-O数据集（dataset.tgz）：包含采用DeePMD-kit格式存储的、适用于CO与O₂氛围下Au/CeO₂体系的训练数据集。每个原子构型均标注有以埃（Å）为单位的配位坐标文件（coord.npy）、以电子伏特（eV）为单位的总能量文件（energy.npy）、以电子伏特每埃（eV/Å）为单位的原子受力文件（force.npy），以及以埃为单位的晶胞参数文件（box.npy）。 DeePMD-kit输入文件（input-auceco.json）：用于通过DeePMD-kit进行模型训练的示例输入文件。 LAMMPS输入文件（in.rigid）：用于NVT系综分子动力学模拟的示例输入文件。 VASP文件（VASP-au10ceo2-3co-aimd.tgz）：用于从头算分子动力学（ab initio molecular dynamics, AIMD）模拟的示例输入文件。 DPMD轨迹文件（traj.tgz）：Au/CeO₂体系的完整模拟轨迹，涵盖有无CO暴露的两种场景，模拟温度以25 K为增量逐步升高。