Step-by-step LAMMPS tutorial for simulating copper and platinum adatom diffusion. Learn surface dynamics simulation, trajectory analysis, and how atomic mass affects diffusion for machine learning datasets.
Visualize platinum atom diffusion on crystal surfaces in this LAMMPS molecular dynamics simulation. Understand surface mobility mechanisms crucial for catalysis and materials design.
A LAMMPS and EAM workflow simulating adatom diffusion on copper and platinum FCC surfaces, with a Python layer for energy and trajectory diagnostics.
An automated GROMACS pipeline generating ML-ready molecular dynamics datasets: capped dipeptides across nine residues, with atomic forces at 0.1 ps resolution.