Use the AI calculation assistant

#Open the calculation assistant

Open Research Apps → Material Expert, select a workflow, and open the calculation assistant on the right of the canvas. It works with the current graph to explain nodes, build steps, change parameters, check configuration and run workflows.

Use the canvas when you already know the steps. Start with the assistant when you want to translate a research objective into a workflow. You can alternate between both approaches in the same workflow.

#Provide the objective, inputs and execution scope

Include the following information in your request:

Concrete structures and parameters make the resulting graph easier to inspect. If the method is undecided, ask the assistant which information it needs first.

Read the current workflow and explain each node and its input/output relationships.
Check for missing structure sources, required parameters and output bindings.
Only explain and check in this turn; do not modify or run the workflow yet.

#Build or change the graph through conversation

Specify whether to build from an empty canvas or modify the current workflow. After the assistant completes its actions, inspect the nodes, connections and parameters on the canvas.

Use a specific request for subsequent changes:

Change the supercell dimensions in Structure Transformation to 2 × 1 × 1.
Keep the structure source, preparation method and output fields, then check again.

The node-count control in the assistant opens the current node list. Select a node to locate it on the canvas. Use the canvas fit or automatic layout controls to inspect the whole graph.

#Check, run and discuss the result

Review inputs, parameters and outputs, then use Check or ask the assistant to check the workflow. Once ready, provide inputs through Test run, or explicitly ask the assistant to execute the current workflow.

A run executes the nodes. State the method, calculation size and constraints in your request. Ask for configuration only while these details are still being decided.

Open the execution in Run history to inspect its result and trace. You can then ask questions such as “Explain the cell parameters in this run and list the generated files.” See Checks and runs for the detailed steps.

#Continue a calculation conversation

Use the assistant's conversation menu to reopen a previous conversation or start a new one. Keep related parameter changes in the same conversation, and check the workflow name and canvas before switching tasks.

Expand the assistant to read long responses or collapse it while editing the graph. Follow Build and adjust a silicon supercell with AI for a complete exercise.