Surface calculations, set up in the browser.
Set up and analyse DFT calculations of surfaces and adsorbates. The tool is in development – this page shows what is planned.
What the tool will do.
01
Structure setup
Slabs, adsorbates and superstructures – also taken directly from a LazyLEED epitaxy matrix.
02
Calculations
Input generation, job tracking and convergence checks for common DFT codes.
03
Analysis
Band structures, densities of states, work functions and simulated STM images.
Plans may change while the tool is being built.