MOrbVis: Browser-Based Molecular Orbital Visualization with WebGPU-Accelerated On-the-Fly Evaluation

Area of Science:

• Computational Chemistry
• Web-based Scientific Visualization

Background:

• Visualizing molecular orbitals is crucial for understanding chemical bonding and reactivity.
• Existing methods often require precomputed files (e.g., Gaussian Cube files) and specialized software.

Purpose of the Study:

• To develop an open-source web application, MOrbVis, for direct visualization of molecular orbitals in a web browser.
• To enable visualization using only standard Molden files, eliminating the need for precomputed data.

Main Methods:

• Implemented molecular orbital calculations using Gaussian-type basis functions (s-g shells) evaluated on a 3D grid.
• Utilized WebGPU compute shaders for parallel computation directly in the browser.
• Developed MOrbVis as an install-free, open-source web application.

Main Results:

• MOrbVis successfully visualizes molecular orbitals directly from Molden files.
• WebGPU-based computations achieved speeds up to 3 orders of magnitude faster than single-threaded CPU methods.
• Single-orbital evaluations on grids >10^6 points completed within 100 ms across various devices.

Conclusions:

• MOrbVis offers a fast and accessible solution for molecular orbital visualization.
• The use of WebGPU significantly accelerates in-browser computational chemistry tasks.
• The tool democratizes access to molecular orbital visualization for researchers and educators.