ASE with Rust hot paths — 12× faster neighbor lists, 6× faster VASP IO, 3.5× faster extxyz. Drop-in: pip install ase-fast

Atomistic simulation of Cu in ASE with the EMT potential, including equilibrium lattice-parameter determination across SC/BCC/FCC structures, extraction of FCC elastic constants from energy–strain relations, and assessment of the strain range over which linear elasticity remains valid using NVT Langevin MD benchmarks.

Kinetic Monte Carlo simulations of Al diffusion in Cu and Au diffusion in Si via the kick-out mechanism. Includes atomistic and coarse-grained models, time-dependent temperature ramps, and animated defect evolution.

This project demonstrates how atomistic simulations are used to predict and analyze the behavior of atoms and molecules, providing detailed tutorials and simulations in a Jupyter Notebook.