Rhorix: An interface between quantum chemical topology and the 3D graphics program blender

Area of Science:

• Computational Chemistry
• Chemical Visualization
• Quantum Chemistry

Background:

• Traditional chemical research relies on 3D models derived from theories predating advanced computational methods.
• Quantum Chemical Topology (QCT) offers a parameter-free approach to understanding chemical phenomena from quantum mechanics.
• Existing tools for representing QCT topological elements are limited.

Discussion:

• A novel abstraction and file format are presented for mapping QCT topological elements to 3D representations.
• This work details a canonical example implemented as the Rhorix Python Add-On for Blender.
• The Rhorix tool enables chemists to utilize modern 3D modeling software for QCT data.

Key Insights:

• Development of a general abstraction and file format for QCT visualization.
• Implementation of Rhorix, a Python Add-On for Blender, facilitating 3D QCT data representation.
• Enhanced accessibility of QCT data for chemists and 3D artists.

Outlook:

• Potential for improved integration of theoretical chemistry principles with advanced visualization techniques.
• Broader adoption of QCT in chemical research through accessible 3D tools.
• Further development of visualization methods for complex quantum mechanical systems.