The MolecularWeb Universe: Web-Based, Immersive, Multiuser Molecular Graphics And Modeling, for Education and Work in Chemistry, Structural Biology, and Materials Sciences

Abstract: Molecular visualization software has long supported research and education in chemical and structural sciences, but consumer devices constrained to 2D inputs and outputs pose two major challenges: they poorly convey 3D nature, and 3D manipulation is very difficult. eXtended Reality (XR, including AR and VR) offers new ways to see and interact with molecules in three dimensions. This chapter presents the "MolecularWeb" ecosystem (https://molecularweb.org), a set of web-based tools for immersive visualization, modeling, and simulations, already widely used in education and science communication and now expanding toward research applications. We cover moleculARweb, which provides AR educational activities via phones, tablets, and computers; MolecularWebXR, a multiuser WebXR platform accessible from both headsets and simpler devices, supporting immersive education, outreach, and scientific discussion; and PDB2AR, which enables users to generate custom content for MolecularWebXR and standalone AR/VR. Finally, we introduce a prototype and an upcoming version of HandMol, our latest WebXR software which allows concurrent multiuser immersive visualization and modeling of molecules with bare hands supported by real-time molecular mechanics, natural language input via a LLM, and access through both high-end headsets or consumer devices like smartphones and laptops. Together, these tools demonstrate the present and near-future of accessible, interactive molecular science on the web.