Chemistry Lab

One Workspace for the Whole Research Question

Studies hold molecules, computations, results and notes together. A shared Library, verified sources and cited reports keep the work traceable.

Get Started Request a Demo

Two computational chemists reviewing a 3D molecule and an AI chat panel on a monitor in a bright research lab

Lab, Study, Module, Tool, Computation

One hierarchy, used everywhere. The planner chooses the tool from your request. Live

Lab

Your organisation's workspace and shared Library.

Study

One research question with its molecules, results, files and notes.

Domain

Nine areas, from Quantum Mechanics to Molecular Discovery, each with Live, Partial or Planned sub-areas.

Tool

One action in a module, such as Optimise Geometry or Similarity.

Computation

One calculation on one server, with its log and result.

What Is Inside a Study

Molecule Editor

Draw, Describe, Library, Name, Paste and Upload tabs. Atoms, bonds with wedge and hash, rings, charges, undo. A live bar shows SMILES, formula, mass, charge, multiplicity and a valence and electron check. Imports and downloads MOL and SDF (V2000, V3000), PDB, XYZ and SMILES.

3D Viewer

Our own WebGL viewer with an atom card (mass, coordinates, Mulliken charge, neighbours) and shift-click distance, angle and dihedral measurements. Orbital and vibration modes, and cube export.

Results

Charts drawn by our own code: spectra, scans and orbital diagrams.

Checks

Flags for unstable SCF, recheck advised, out of date, unverified and awaiting data.

Sources and Provenance

A Sources tab with References (copy, .bib, .ris, methods text) and a Provenance map from references to structures, computations and results.

Study Tabs

Overview, Structures, System Preparation, then only the domains your organisation uses, a More menu for the rest, Activity and Sources. Full names everywhere, never short forms.

Panel on Demand

The right panel opens when you select a computation or open Notes, so the study keeps the full width the rest of the time.

Library and Sources

A Shared Library, with Receipts

Molecules, Collections, Reference Data and Templates, shared by the whole Lab with soft delete and undo
Duplicates found by canonical identifier
Reference Data holds published values and your own measurements, and drives the validation shown on results
Sources are a verified bibliography: journals checked against the Web of Science Core Collection list or NIST, textbooks, and Crossref identity and retraction checks
Add a source by DOI, or add a book; export as .bib and .ris; monthly retraction re-checks notify administrators
Members can propose reference data or sources, and administrators approve

A small research team in a library-style room, one person pointing at a wall display of connected document cards and a search bar

Reports and Teamwork

Reports Where Every Number Is Stored

Study Report as PDF or Word, branded for your organisation; every number is printed from stored rows, and failed computations print no values
Data export as CSV, XYZ, SDF, cube (zip) and JSON with provenance
Roles: Owner, Editor, Viewer; Share button; read-only chip
Notes and Issues with mentions; bell notifications for done, failed and proposals
Lab Operations: queue with cancel and run again, 30-day GPU and CPU usage, storage sizes

Two scientists at a meeting table comparing printed result charts and a laptop showing two nearly identical curves

Chemistry Lab Questions

What is a Study?

A Study is one research question. It holds the molecules, computations, results, files and notes for that question, so a colleague can open it and see everything. Studies can be renamed, duplicated, archived and soft-deleted, with a restore list.

Can my team work on a Study together?

Yes. Each Study has Owner, Editor and Viewer roles, and general access can be organisation-wide or limited to members. Notes and Issues support mentions, and the bell notifies people when a computation finishes or fails.

What can I export?

A cited Study Report as PDF or Word, branded for your organisation, and data as CSV, XYZ, SDF, cube (zip) or JSON, each with provenance. Reports can be saved to the Knowledge Base.

Which languages does the interface use?

English and Simplified Chinese, chosen per user, like the rest of the platform. Method and basis set names stay untranslated, and Chinese uses standard chemistry terminology.

Can I switch modules on or off?

Yes. Organisation administrators switch Chemistry Lab and each module on or off, and a platform administrator can license modules per client.

Run Your Next Molecule Through AiMolSim

Sign in, describe a molecule and the question you have, and approve the plan the assistant proposes. Or request a demo first.