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

MOrbVis is an open-source web application that visualizes molecular orbitals directly in the browser without precomputed Gaussian Cube files. Reading only a Molden file, it evaluates Gaussian-type basis functions (s through g shells) on a three-dimensional grid through WebGPU compute shaders. Benchmarks on five devices─from a smartphone to a desktop with an NVIDIA RTX 5090─show that single-orbital evaluation on grids exceeding 106 points finishes within 100 ms, up to 3 orders of magnitude faster than the single-threaded CPU path. The tool requires no installation and is available at https://yasuaki-ito.github.io/morbvis/.