Molecules. Materials. Everything in between.

Run molecular and crystal DFT, conformer search, reaction prediction and synthesis planning in your browser. Search chemical data and analyze materials.

Compute molecular structures, explore reactions, and analyse materials—all in one connected scientific workspace.

Blog

Silicon first Brillouin zone with electronic scattering endpoints, alongside direct-reference and predicted sixth phonon modes at q = (1,4,7)/12.

First-Principles Electron–Phonon Coupling Across the Full Brillouin Zone

Engineering 2026-10-20

Silicon valence-density isosurface at ρ = 0.2885 e/Å³ and slice at z = 4.07 Å, coloured from 0 to 2.78 e/Å³; 36³ periodic grid.

Browser calculation and numerical validation of silicon response and electron–phonon coupling

Engineering 2026-10-14

Native and browser density residuals versus SCF iteration for NH₄⁺ and Fe, on logarithmic vertical axes.

Implementation and numerical validation of browser-local JDFTx DFT

Engineering 2026-10-12

Saved native caffeine endpoint, with all 24 atoms shown in the Mol* ball-and-stick view.

GFN2-xTB and CREST: expanded calculation scope and caffeine ensemble validation

Engineering 2026-10-11

Workspace

Compute in your browser: Optimise structures, search conformers, predict reactions and plan retrosynthesis using your device, without setting up a computing environment.
A layout for each task: View inputs beside results. In 3D tasks, keep the structure in view and move, resize or fold the surrounding panels.
Return to your results: Reopen calculations saved on this device, restore molecular inputs, compare conformers and export structures and results.

Run molecular and crystal calculations, reaction prediction, synthesis planning and materials analysis locally in your browser. Structures, data and saved calculations share one workspace for comparison, reuse and export.

Molecular calculations

Optimise structures, search conformers and compare their energies and populations. GFN2-xTB, CREST and DFT support molecular geometry and electronic-property calculations, including charges, orbitals and infrared spectra.

Reaction research

Predict product candidates, plan multistep synthesis routes and consult reaction conditions and references. Use concentration–time data and VTNA to compare kinetic curves and analyse empirical reaction orders.

Materials analysis

Calculate powder XRD and use DFT for crystal energies, forces, stress and structural relaxation. Compare materials properties, fit experimental curves and analyse measurement uncertainty.