A fully open-source kinetic Monte Carlo (kMC) simulator for materials deposition, annealing, and memristive device modeling
Warning
Kinetix is a Python-based, open-source simulation framework (MIT License) that enables atomic-scale modeling of:
- Material deposition (e.g., fcc metals),
- Vacuum annealing of deposited films, and
- Resistive switching in redox- and filamentary-type memristors.
Built entirely on free and open-source software, Kinetix integrates seamlessly with:
- pymatgen – to fetch crystal structures from the Materials Project,
- gmsh – for automated 3D mesh generation,
- DOLFINx (part of the FEniCS Project) – to solve the Poisson equation for electrostatics,
- MPI + OpenMP – for hybrid parallelization (MPI via DOLFINx, OpenMP for lattice operations).
Note
License: Kinetix is released under the MIT License — free to use, modify, and distribute, with attribution. See LICENSE for full terms.
Kinetix aims to bridge materials science and device physics by providing a transparent, modular, and accessible platform for multiscale simulation of emerging electronic devices, ideal for research in neuromorphic computing, memristors, and thin-film processing.
If you use Kinetix in your research or adapt part of the code, please cite the following:
The core kMC framework has been validated and used in the following publications:
Aldana, Samuel, and Michael Nolan. "Control of Growth Morphology of Deposited fcc Metals through Tuning Substrate–Metal Interactions." ACS Applied Materials & Interfaces (2025).
- DOI: 10.1021/acsami.5c18081
- Code: github.com/aldanads/control-of-growth-morphology...
- Zenodo: 10.5281/zenodo.18898755
Aldana, Samuel, Cara-Lena Nies, and Michael Nolan. "Control of Cu morphology on TaN barrier and combined Ru-TaN barrier/liner substrates for nanoscale interconnects from atomistic kinetic Monte Carlo simulations." Nanoscale 17, no. 19 (2025): 12450-12464.