Au-Ce-C-O - Model and Dataset
收藏资源简介：
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.
本数据集支撑我们发表的题为《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）的论文。其中包含Au-Ce-C-O模型——一种为模拟一氧化碳（CO）和氧气（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各类数据与文件。 经冻结与压缩的Au-Ce-C-O模型（graph.pb与graph-compress.pb）：为本研究中生产级模拟所用的完整训练MLFF模型。 Au-Ce-C-O数据集（dataset.tgz）：包含采用DeePMD-kit格式存储的、含CO与O₂氛围的Au/CeO₂体系训练数据集（dataset.tgz）。每个数据快照均标注有以埃（Å）为单位的配位信息（coord.npy）、以电子伏特（eV）为单位的总能量（energy.npy）、以电子伏特/埃（eV/Å）为单位的受力数据（force.npy）以及以埃（Å）为单位的晶胞参数（box.npy）。 DeePMD-kit配置文件（input-auceco.json）：采用DeePMD-kit进行模型训练所用的示例输入文件。 LAMMPS输入文件（in.rigid）：用于正则系综（NVT）分子动力学模拟的示例输入文件。 VASP输入文件（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模拟轨迹（traj.tgz）：包含Au/CeO₂体系在有、无CO吸附氛围下的完整模拟轨迹，模拟温度以25 K为增量逐步升高。
