Interface & Workflow

Qemica is organized around a single continuous workflow: build a structure in Model, choose the level of theory in Configure, submit and watch in Run, and examine results in Analyze. A project list on the left persists everything, and Config controls appearance, units, and engine paths. This section maps the screens, the study workflow, and the key UI patterns.

Six main screens

  • Home — Project dashboard with recent molecules, statistics, and shortcuts into Config; on an empty project a Get-started card offers bundled sample molecules (benzene, aspirin, caffeine) and a four-step quickstart.
  • Model — a 2D skeletal sketch editor and a 3D interactive editor with a 2D|3D toggle; right rail holds the periodic table, fragments, and geometry templates.
  • Configure — A step-by-step calculation recipe (backend, calc type, level of theory, solvent, resources) with a live script preview and inline validation.
  • Run — Job queue and execution dashboard grouped into Active, Queued, and Finished today, with streaming logs and live convergence charts.
  • Analyze — Eleven-tab result viewer: Overview, Geometry, Surfaces, IR/Raman, UV-Vis, NMR, Trajectory, Reactivity, Bonding, Reaction path, and Raw.
  • Config (avatar menu → Settings) — Theme, accent color, density, units, Python path, IBMQ token, SSH credentials, and compute defaults.

Study workflow: Model → Configure → Run → Analyze

  • Model your molecule. Build in 3D with the tool palette (Select, Move, Bond, Atom, Delete) or sketch in 2D — switching to 3D embeds the sketch automatically — then use Optimize to produce a clean conformer.
  • Configure the calculation. In Configure, set calc type, method/functional/basis, solvent, engine, and resources. Presets and the live script preview speed setup; inline validation catches errors before submit.
  • Submit and monitor. Click Continue to Run →, then Submit on the Run screen, where the job queues then runs. Watch the progress bar, wall-clock timer, live log, convergence checklist, and energy chart.
  • Analyze results. When the job finishes it moves to Finished today and a toast notifies you. Open Analyze to inspect the result tabs.
  • Resume prior work. The left-panel project list persists all molecules and calculations — click a molecule to reload it into Model, or a finished job to jump to its Analyze result.

Key UI patterns and controls

  • Command palette (⌘K / Ctrl+K) gives fast cross-view search and access to the six routes and common actions.
  • Tool palette (Model toolbar) switches edit mode; the active tool is highlighted and named in a chip above the viewport.
  • Selection and measurement (Model): select atoms by click or box-drag; with 2–4 atoms selected, distance/angle/dihedral appears in the Selection card — the value is editable, so typing a number and pressing Enter moves the last-selected atom to match — and Freeze locks constraints for optimization.
  • Toast notifications (success/error/info/warning) appear top-right, stack, and auto-dismiss after about four seconds (or dismiss them manually).
  • Agent tab (left panel): a built-in research-assistant chat powered by the Claude API — bring your own Anthropic API key (stored in the OS keychain). An optional toggle shares your current project context with each request; when off, it is a pure research chat.