MLP models and datasets for "Dynamic Surface-to-Subsurface Incorporation of Transition Metals on Aluminum Surfaces"

Dynamic Surface-to-Subsurface Incorporation of Transition Metals on Aluminum Surfaces This dataset supports our publication Dynamic Surface-to-Subsurface Incorporation of Transition Metals on Aluminum Surfaces. It includes two MACE machine-learning potentials (MLPs), their DFT-labeled training datasets, MLP-MD trajectories, and representative input files used to study the finite-temperature incorporation of transition metals into Al surfaces. Ru-Al island potential (Model/Ru_Al_island.model and Model/Ru_Al_island.model-mliap_lammps.pt): A MACE potential developed by fine-tuning the MACE-MP-0b3-medium model. It is used to simulate the fragmentation, Ru-Al intermixing, and subsurface incorporation of a supported Ru28 island on Al(001). The .model file is for MACE/ASE calculations, while the .pt file is exported for LAMMPS through the MLIAP interface. TM-Al potential (Model/TM_Al.model and Model/TM_Al.model-mliap_lammps.pt): A MACE potential trained for Al systems containing Fe, Co, Ni, Ru, Rh, Pd, Pt, or Cd. It is used to simulate surface-to-subsurface migration of single and few-atom TM dopants on Al(001), and to provide the potential-energy surface for well-tempered metadynamics calculations. The .model file is for MACE/ASE calculations, while the .pt file is for LAMMPS MLIAP calculations. Training datasets (Dataset/): Ru_Al_island.extxyz contains 43,200 DFT-labeled configurations used to train the Ru-Al island potential. TM_Al.extxyz contains 767,663 DFT-labeled configurations used to train the TM-Al potential. Each configuration is stored in extended XYZ format and includes atomic species, coordinates in angstrom, total energy in eV, atomic forces in eV/angstrom, cell parameters, and relevant configuration metadata. MLP-MD trajectories (MLP-MD_trajectories/): Full LAMMPS dump trajectories for the Ru28/Al(001) island at 700 and 800 K, and for Fe-, Co-, Ni-, Ru-, Rh-, Pd-, Pt-, and Cd-doped Al(001) systems with one, two, or three dopant atoms at 600, 700, and 800 K. Additional cooling trajectories are included for the single-Ru and single-Pd systems. Input files (Input_Files/): Representative input files for VASP geometry optimization and AIMD calculations, MACE training, LAMMPS MLP-MD simulations, and ASE/PLUMED well-tempered metadynamics calculations.