OVERVIEW
PyOrbb enables the analysis of fragment-orbital interactions across a wide range of chemical systems. From bond formation and chemical reactivity to weak interactions and transition-metal chemistry, PyOrbb identifies the most important stabilizing and destabilizing orbital interactions and presents them through an intuitive graphical user interface.
FEATURES
Understanding orbital interaction mechanisms is key to unraveling the nature of chemical bonding. Extensively applied within the TheoCheM group, these analyses help explain reactivity trends and reveal the physical origins of the energy contributions identified through Energy Decomposition Analysis (EDA)
Analysis
PyOrbb employs a novel algorithm to extract only the most relevant orbital interaction mechanisms
Transparency
PyOrbb exports all relevant data to an Excel spreadsheet for further manual analysis
Visualization
PyOrbb includes the PyOrbb Viewer, enabling the visualization of selected orbitals
INFORMATION
Everything You Need to Get Started
COMPATIBILITY
Start Simple, Go Further
Get started with analysing fragment interactions from ADF or develop your own analysis workflows using the PyOrbb Python API.
REQUIRED CITATIONS
How to Cite PyOrbb 2026
Using PyOrbb 2026 in your research? Please reference the publications below in any resulting articles, reports, theses, or presentations.