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FastConduct v1.1

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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

  1. Download FastConduct.exe (v1.1, 57 MB)
  2. Double-click the exe — no installation needed
  3. Load a structure (POSCAR/CIF)
  4. Set parameters & press Run
# 1. Download (single .exe, no installer) # https://github.com/YelizMorkhova/FastConduct/ # releases/download/v1.1/FastConduct.exe # 2. Double-click FastConduct.exe # 3. Load POSCAR / CIF, set parameters, press Run

Full instructions: User Manual (PDF)

💻 System Requirements

⚙️ Linux and macOS versions are planned for future releases.

🔐 Verify your download

FastConduct.exe — v1.1, 60 138 616 bytes (57 MB). SHA-256:

4f7b164f89acc9e6609c2541b9bb98e72366cbe2bdecd974c5e5f6389a11c09f

Check it in PowerShell, from the folder where you saved the file:

Get-FileHash .\FastConduct.exe -Algorithm SHA256

The hash printed by PowerShell must match the value above. If it does not match, do not run the file — download it again from the official release page.

ℹ️ The .exe is not code-signed, so Windows SmartScreen may show “Windows protected your PC”. Click More info → Run anyway to start the program.

✨ 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.

🖼 Screenshots

FastConduct main window: loaded MgFe2O4 structure, supercell size, working ion, migration energy and kMC parameters
Main window — structure input (POSCAR/CIF), supercell, working ion and kMC parameters.
Arrhenius plot of ionic conductivity produced by FastConduct: linear fit, error bars, Ea, Em and R-squared
Arrhenius plot — linear fit, error bars, Eₐ and R². The same data is also exported as a text report.
🆕 What's new in v1.1
  • CIF support with symmetry-operation parsing
  • BKL kMC algorithm (Bortz–Kalos–Lebowitz)
  • Configurable ion–ion repulsion (alpha, cutoff)
  • Multi-threaded runs with a cancel button
  • Responsive, adaptive GUI
  • Automatic nearest-neighbour (NN) distance and Np detection
  • Arrhenius plots with linear fit and error bars
  • Vacancy-CIF export for DFT

Release notes: FastConduct v1.1 on GitHub

📄 Publications

Papers using FastConduct:

📧 To add your paper to this list, please contact: eliztimofeeva@mail.ru

📝 How to cite

No peer-reviewed paper yet — if you use FastConduct, please cite the software entry above.

@software{morkhova2026fastconduct,
  author  = {Morkhova, Yelizaveta A.},
  title   = {FastConduct: Ionic Conductivity Calculator using Kinetic Monte Carlo},
  year    = {2026},
  version = {1.1},
  url     = {https://github.com/YelizMorkhova/FastConduct}
}

💬 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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