Cu-C-O - Model and Dataset

<p>This dataset supports our publication&nbsp;<strong>Reactant-Induced Dynamic Active Sites on Cu Catalysts During the Water-Gas Shift Reaction</strong>&nbsp;.<br>It includes the Cu-C-O model, a machine learning force field (MLFF) developed for simulating CO-induced surface reconstruction of Cu(111), along with the data and files used in the training and simulation processes.</p> <ul> <li><strong>Freezed and compressed Cu-C-O model (graph-compress.pb)</strong>: The fully trained MLFF model used for production simulations in our study.</li> <li><strong>Cu-C-O dataset (Dataset.tgz)</strong>: Contains the complete datasets of various structures appearing in the process of CO-induced Cu (111) surface reconstruction, in DeePMD-kit format (Dataset.tgz). Each image is labeled with coordinations (coord.npy) in &Aring;, total energies (energy.npy) in eV, force (force.npy) in eV/&Aring;, and cell parameters (box.npy) in &Aring;.</li> <li><strong>DPMD trajectories (DPMD_trajectory.tgz)</strong>: The full trajectories of Cu(111) surface with/without CO adsorption; evolution of adatoms with/without CO adsorption at different adatom coverages and temperatures.</li> <li><strong>Input_files (Input_Files.tgz)</strong>: Examples of input files used for AIMD simulations and SCF calculations with VASP, for training with DeePMD-kit, and for NVT molecular dynamics simulations with LAMMPS.</li> </ul>