3D visualization, interactive building, and machine-learned calculations for molecular structures — fully in the browser.
Features
Paste or drag-and-drop XYZ, CIF, SDF, and other formats. Rotate, zoom, and measure bonds, angles, and dihedrals interactively.
Convert SMILES strings to full 3D structures using a server-side RDKit pipeline. Supports multi-molecule input with dot separation.
Build structures from scratch atom-by-atom. Add atoms, adjust bond lengths, angles, and dihedrals, then optimise geometry.
Run single-point energies, geometry optimisations, vibrational analyses, thermochemistry, 1D scans, and conformer searches directly in the browser using machine-learned interatomic potentials via WebAssembly.
Load multi-frame XYZ files and step through reaction pathways or MD trajectories. Export animated GIFs directly from the viewer.
Map atoms between reactants and products, find transition states via geodesic interpolation, and generate reaction networks — all from a single reactant/product pair.
Compute thermodynamic properties — zero-point energy, enthalpy, entropy, and Gibbs free energy — and visualise IR spectra from vibrational frequency calculations.
Save scenes as high-resolution PNG images, export structures as XYZ, or copy SMILES strings to the clipboard with one click.
Get started in seconds
Paste a SMILES string, drag-and-drop an XYZ or CIF file, or load any supported format directly.
Rotate, zoom, and inspect in 3D. Select atoms to measure distances, angles, and dihedrals.
Edit structures atom-by-atom or run energies, optimisations, frequencies, scans, and conformer searches in the browser.
Save screenshots, export XYZ files, copy SMILES, or render animated GIFs of trajectories.
Resources
Learn everything from loading structures and navigating 3D, to building molecules, running calculations, and exporting results.
Integrate Atomiverse's parsing, conversion, and builder endpoints into your own tools. Full endpoint documentation coming soon.
Get in touch
Found a bug? Have an idea for a new feature? Or just want to say hello? We'd love to hear from you. Your feedback helps make Atomiverse better for everyone.
Open Atomiverse and load your first structure in seconds.
Launch Atomiverse