Build a silicon supercell with AI

#What you will build

Ask the calculation assistant to build a silicon supercell workflow from complete structure text. Then change the supercell to 2 × 1 × 1 through conversation and run it. The result contains 16 atoms, cell parameters, validation information and structure files.

This exercise performs structure preprocessing only. For an exercise using file upload and manual execution, see Generate a silicon supercell.

#1. Create an empty workflow

Open Research Apps → Material Expert, choose New workflow, and confirm the new empty canvas. Rename it “Si · AI supercell exercise” and open the calculation assistant on the right.

#2. Ask the assistant to build the steps

Send the complete request below. The structure is an eight-atom conventional cubic Si cell with a lattice parameter of 5.43 Å. Direct indicates fractional coordinates.

Build a silicon preprocessing workflow on the current empty canvas:
User Input → Structure Input → Structure Preparation → Structure Transformation → Output.
Preserve the original cell in Structure Preparation (original).
Create a 2×2×2 supercell in Structure Transformation.
Output the transformed structure, structure files, cell information and validation.
Complete the required parameters and variable bindings, then check the workflow.
Do not run it yet. Do not add DFT or molecular dynamics nodes.

Use this complete POSCAR as the input structure:
Si conventional cell
1.0
5.43 0.0 0.0
0.0 5.43 0.0
0.0 0.0 5.43
Si
8
Direct
0.00 0.00 0.00
0.00 0.50 0.50
0.50 0.00 0.50
0.50 0.50 0.00
0.25 0.25 0.25
0.25 0.75 0.75
0.75 0.25 0.75
0.75 0.75 0.25

Confirm that the canvas contains five connected nodes in the requested order. Inspect the structure input, original-cell preparation and supercell dimensions. Resolve any blocking check issues before continuing.

#3. Modify and run through a follow-up

Send:

Change the supercell to 2×1×1 and keep the other settings unchanged.
Check again and, if it passes, execute the current workflow.
Report the atom count, cell parameters, volume ratio, validation and generated files.

After execution, select this run in Run history. Open Result and Trace, and confirm that structure preparation and transformation succeeded.

#4. Inspect the output

For the supplied structure and transformation, expect:

The completed example in the Chinese interface. Compare the assistant's explanation with the atom count and cell parameters on the nodes.

Open the transformation node or run result to inspect the 3D structure and validation. Select the required CIF, POSCAR, XYZ or JSON from the generated files. Keep this run for comparison when changing the supercell dimensions later.

#Next steps

See Inputs, variables and outputs to expose values as run inputs. See Versions and reuse to preserve and reuse the configuration.