Apple Silicon-native molecular dynamics and DFT runtime built on MLX and Metal — the GPU on your Mac, no CUDA or cloud.
ASE with Rust hot paths — 12× faster neighbor lists, 6× faster VASP IO, 3.5× faster extxyz. Drop-in: pip install ase-fast
C++ research code for constructing dislocations in atomistic simulations and generating dislocation-containing LAMMPS atomic configurations.
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.
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.
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.
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