winak is a global optimization and materials structure search tool developed by Prof. Reinhard J. Maurer and Konstantin Krautgasser, designed to find the lowest energy structures of molecular and materials systems.
Overview
Finding the global minimum energy structure of a molecular or materials system is a fundamental challenge in computational chemistry. winak addresses this using sophisticated optimization techniques based on curvilinear delocalized coordinates, which provide improved performance for molecular systems compared to traditional Cartesian coordinates.
Key Features
Basin Hopping Algorithm
winak implements basin hopping, a powerful global optimization method that:
- Explores the potential energy surface efficiently
- Escapes local minima systematically
- Converges to global minimum structures
- Handles complex energy landscapes
Curvilinear Delocalized Coordinates
The use of curvilinear coordinates offers several advantages:
- Better Convergence: More efficient optimization paths
- Chemical Intuition: Coordinates reflect molecular structure
- Reduced Coupling: Separates different types of motion
- Improved Performance: Faster convergence to minima
Analysis Tools
winak includes comprehensive tools for:
- Structure analysis and comparison
- Energy landscape visualization
- Trajectory analysis
- Symmetry detection