FastConduct v1.1
Ionic Conductivity Calculator using kMC
FastConduct enables rapid calculation of ionic conductivity in solids using the kinetic Monte Carlo (kMC) method. The user can specify migration barriers and vacancy concentrations directly in the structure.
Python kMC VASP CIF
📄 GitHub Repository | 📘 User Manual | 📜 License (Proprietary)
⚡ Quick Start
- Download FastConduct.exe
- Run the executable (no install)
- Load a structure (POSCAR/CIF)
- Set parameters & run simulation
# Download FastConduct
# (link will be added after release)
# Run the program
./FastConduct.exe
💻 System Requirements
- OS: Windows 7 / 8 / 10 / 11 (64-bit) only
- RAM: 4 GB minimum, 8 GB recommended
- Disk space: ~300 MB free space
- Download size: ~270 MB
⚙️ Linux and macOS versions are planned for future releases.
✨ Key Features
📂 Multi-format
Supports VASP POSCAR/CONTCAR and CIF files with automatic symmetry detection.
⚛️ BKL kMC Algorithm
Bortz–Kalos–Lebowitz kinetic Monte Carlo for accurate jump dynamics.
📊 Arrhenius Plots
Automatic visualization with linear fit, error bars, and conductivity data.
🧬 Ion-ion Repulsion
Configurable ion-ion repulsion model with adjustable alpha and cutoff parameters.
💾 CIF Export
Save vacancy-containing structures for further DFT calculations.
🖥️ User-friendly GUI
CustomTkinter-based interface with responsive design and progress tracking.
📄 Publications
Papers using FastConduct:
- No publications yet. If you use FastConduct in your research, please let me know!
📧 To add your paper to this list, please contact: eliztimofeeva@mail.ru
📝 Cite FastConduct:
Morkhova, Y.A. FastConduct: Ionic Conductivity Calculator using Kinetic Monte Carlo (v1.1). GitHub, 2026.
💬 Feedback & Questions
Have a question about FastConduct? Found a bug? Want to suggest a new feature? Fill out the form below and I'll get back to you.
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