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Related Experiment Video

Updated: Jun 30, 2026

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

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

Yasuaki Ito¹, Satoki Tsuji^1,2, Koji Nakano¹

¹Graduate School of Advanced Science and Engineering, Hiroshima University, Higashi-Hiroshima 739-8527, Japan.

|June 29, 2026

Summary

This summary is machine-generated.

MOrbVis visualizes molecular orbitals in your browser using only Molden files. This open-source tool is significantly faster than CPU methods, requiring no installation.

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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.