1. On the crystal toolkit web page, one can query Materials Project by MP-ID, or upload a structure file. (of what format???)

3. The interactive graphic user interface allows the user to visualize and manipulate crystal structures.

Tutorial for how to use the Crystal Toolkit app to export a crystal slab (surface)

2. Enter the Materials ID for the crystal structure you're interested in

For example, "mp-5229" which will load the structure shown in https://materialsproject.org/materials/mp-5229.

This loads the crystal structure into the app.

Step 3 screenshot

4. Use the drop down to list available transformations

Not all transformations will be applicable to all materials.

5. Select "Make a slab"

Step 5 screenshot

6. Change options for this transformation

Options directly map to those available in pymatgen. For this example, this maps to SlabTransformation.

All options have additional explanations available by hovering over the label.

7. Toggle the switch next to the transformation to active the transformation

Applying the transformation might take several seconds.

8. Rotate the crystal structure to see the transformation applied

Step 8 screenshot

9. Crystal structures can be easily exported to one of several output formats.

Step 9 screenshot

10. For example, the POSCAR format if you want to simulate this surface using the VASP simulation code.

Step 10 screenshot

Last updated