Projects, structures, and calculation records

Organize a study

1. In Workspace, choose New project, enter a name (up to 100 characters) and optional description (up to 500 characters), then choose Create project. The Project panel in DFT Lab provides another creation route.
2. Name it by question or dataset: strain response, alloy comparison, or convergence study.
3. Add structures and give variants explicit names, such as MoS2 strain -2 percent, 0 percent, and +2 percent.
4. Add the relevant calculation stack under each structure. Duplicate a setup when the same method should be reused.
5. Use project or structure menus for rename and duplicate. Read the confirmation before deleting anything.

Understand the identities

A local structure, its uploaded cloud structure, and a submitted calculation are linked but distinct records. Editing the current structure does not rewrite a completed calculation.

A figure references immutable numerical datasets. Replacing data in a figure is an explicit action; changing a setup or source metadata does not silently alter existing published comparisons.

Find and reopen work

• Workspace searches project names, descriptions, and the primary chemical formula.
• Click Name, Activity, or Last edited to sort the project list; click again to reverse the direction. Open a row to resume its DFT Lab workspace.
• The URL preserves project and Figure Lab view. Browser Back/Forward returns to that view after the account workspace loads.
• An unavailable project link does not open an unrelated project figure. Select an existing project or restore the intended data.

Related topics

• From structure to a paper figure
• Tutorial: a first silicon calculation
• Tutorial: a first local MD simulation