atomistic-simulation

Apple Silicon-native molecular dynamics and DFT runtime built on MLX and Metal — the GPU on your Mac, no CUDA or cloud.

For visual atomistic modeling

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

EVE-EVIE is an open research architecture for universal nanofabrication: compiler matter, self-verifying assembly, programmable matter, photonic and neuromorphic control, AI-driven materials design, and error-corrected molecular manufacturing.

C++ research code for constructing dislocations in atomistic simulations and generating dislocation-containing LAMMPS atomic configurations.

Legacy-compatible Python generator for initial spiral-carbon atomistic structures used in mechanical, thermal, and interfacial simulations.

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.