Guide
Your First Computation, in Seven Steps
Everything happens in the browser. There is no command line to learn.
- Sign in and open the Chemistry Lab
Your administrator invites you. Open AI Workspace, then the Chemistry Lab app. - Press New computation
Or pick one of the eight task cards on Start: Energy, Optimise geometry, Vibrations and thermochemistry, Spectra, Reaction and rates, Solvent effects, Bonding analysis, Large systems and dynamics. - Give the molecule
Type a name or SMILES, draw it, upload a file or pick one from a study. Charge, spin and stereo are read from the structure; change them if needed. - Choose an accuracy preset
Quick, Standard or Best available sets method, basis and grid for the task, with a one-line reason and its source. The Advanced tabs hold every other option. - Review and queue
The review shows the plan, the estimate and the server. Nothing runs until you press Queue. - Read the result
Key numbers first, then the picture (structure, spectrum or path), then tabs with tables, the log and the method with its sources. - Compare and report
Tick results anywhere and open Compare for a side by side table with one unit switch, then make a PDF or Word report.
Run Your Next Molecule Through AiMolSim
Describe a molecule and your question; the assistant drafts the plan and you approve it. Or see it first in a 30 minute demo.