LAMMPS Tutorial: Copper Adatom Diffusion
LAMMPS tutorial for copper surface diffusion simulation and ML training data generation. Includes setup, analysis, and …
Trajectory-Analysis
Platinum Adatom Diffusion on Pt(100) Surface
LAMMPS tutorial for platinum adatom diffusion simulation and ML training data. Learn how heavier atoms behave …
Mini-Protein Trajectory Generation
GROMACS workflows for amino acid dipeptide trajectories across nine residue types, creating diverse MD datasets for ML …