Liquid Argon: LAMMPS Simulation
Explore the molecular dynamics of liquid argon in this fundamental LAMMPS simulation. This classic system demonstrates liquid-state behavior and serves as a benchmark for molecular dynamics methods.
Lammps
Modernizing Rahman''s 1964 Argon Simulation
A digital restoration of Rahman’s seminal 1964 molecular dynamics paper using LAMMPS and a Python analysis pipeline featuring decorator-based caching, fully vectorized NumPy computations for O(N^2) operations, and modern tooling (uv, type hints, Makefile automation) transforming academic scripts into a reproducible research toolkit.
Modernizing Rahman's 1964 Argon Simulation
I replicated Rahman’s landmark 1964 liquid argon molecular dynamics simulation using modern tools, building a Python analysis pipeline with caching, vectorization, and type hints to bridge vintage science with modern software engineering.
Copper Adatom Diffusion on Cu(100): LAMMPS Simulation
Watch copper atoms move across a crystal surface in this molecular dynamics simulation. This video demonstrates surface diffusion mechanisms important for understanding catalysis and crystal growth processes.
LAMMPS Tutorial: Copper and Platinum Adatom Diffusion
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.
Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation
Visualize platinum atom diffusion on crystal surfaces in this LAMMPS molecular dynamics simulation. Understand surface mobility mechanisms crucial for catalysis and materials design.
Automated Adatom Diffusion Workflow
An input-to-analysis workflow for simulating adatom diffusion on FCC metal surfaces using LAMMPS and EAM potentials, covering copper and platinum to compare how atomic mass and bonding strength affect surface dynamics, with a Python analysis layer that generates energy and trajectory diagnostic plots. The LAMMPS setup is adapted from Eric N. Hahn’s adatom tutorial.