Run Mode

Run Mode is where you run calculations directly in the browser. No remote compute job is needed for exploratory work.

Available Methods

Choose a method from the dropdown at the top of the panel:

• PET-MAD — r2SCAN meta-GGA, broad chemistry and materials coverage (102 elements)
• ANI-2x — ωB97X/6-31G(d) neural network, fast pre-optimisation for organic molecules (H, C, N, O, S, F, Cl)
• GFN2-xTB — semi-empirical tight-binding, full periodic table up to Rn
• GFN-FF — classical force field, fastest option for large systems

What You Can Run

• Single-point energy — energy and forces at the current geometry
• Geometry optimisation — relax to a nearby minimum or transition state
• Vibrational analysis — harmonic frequencies and normal modes
• Thermochemistry — enthalpy, entropy, and Gibbs free energy corrections
• 1D scan — energy along a bond, angle, or dihedral
• Conformer search — explore candidate minimum-energy structures
• TS conformer search — explore transition-state conformations
• COSMO surface — generate solvation surface (GFN2-xTB only)
• Mulliken charges — compute and visualise partial charges per atom (GFN2-xTB only)
• Molden orbitals — generate molecular orbital surfaces (GFN2-xTB only)
• Reaction tools — atom mapping and TS pathway interpolation

Typical Flow

1. Load or build a structure first — Run Mode uses whatever is currently in the viewer.
2. Choose a calculation type from the left panel.
3. Start the calculation and watch the result appear.
4. Open Jobs from the main app navigation to rename, filter, and manage jobs.
5. Switch back to View Mode to inspect the trajectory or geometry in detail.

note

Run Mode is a fast exploratory environment. For higher-accuracy quantum-chemistry workflows, use the Python SDK.