Molecular Simulation Platform

From structure
to simulation.

Visualize, build, and run molecular simulations — all from your browser. One platform for the full molecular workflow, no installation required.

Works with XYZ CIF SMILES SDF / MOL Trajectories Cube Files

Platform

Everything in your browser

No downloads, no installs. Open your browser and start working with molecules.

Capabilities

Everything you need for molecular work

3D Visualization

Drag-and-drop XYZ, CIF, SDF/MOL files or paste SMILES. Rotate, zoom, and measure distances, angles, and dihedrals interactively. Customize display, overlay unit cells, and visualize non-covalent interactions.

Molecule Builder

Construct structures atom-by-atom. Add atoms or molecular fragments, adjust bond lengths, angles, and dihedrals, then optimize geometry — all inside the browser.

MLIP Calculations

Single-point energies, geometry optimizations, vibrational analyses, thermochemistry, potential energy scans, and transition-state searches — powered by machine-learned interatomic potentials.

Reaction Workflows

Map atoms between reactants and products, generate TS geodesic paths, analyze barrier heights, and inspect transition-state trajectories. Full reaction network generation with Autograph.

Conformer Generation

Rapidly generate conformer ensembles, filter by geometry criteria, and deduplicate structures. Essential for thorough conformational space exploration.

Trajectories & Export

Scrub through multi-frame trajectories, export animated GIFs, save high-resolution PNG screenshots, and export structural data in XYZ, SMILES, and other formats.

Get started in seconds

How it works

1

Load a structure

Paste XYZ, upload a file, or type a SMILES string. Drag and drop molecules directly into the viewer.

2

Explore & build

Inspect in 3D with measurements, or build molecules atom-by-atom with the interactive builder. Customize display, overlay unit cells, visualize interactions.

3

Run calculations

Run MLIP-powered jobs — energies, optimizations, vibrations, conformer searches, reaction paths — directly in the browser using the experimental run mode.

4

Export & share

Export structures, screenshots, GIFs, and results. Share your viewer state via URL to collaborate with colleagues.

Get in touch

Help us improve Atomiverse

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.

Contact Us
or email us directly at [email protected]
Free to use No install Open source

Ready to explore your first molecule?

Open the web app and start working with molecules right in your browser.

Launch Atomiverse Read the docs