Data input page

To generate an input file you need to specify some information first. Below the data input page is shown.

The default parameters are shown in grey. You need to choose the xc-functional (PBE or PBESol), the pseudopotential flavour (efficiency or precision) and ML model predicting k-mesh. In this application we use SSSP library of pseudopotentials, so options are limited by this choice.

Structure should be provided via file upload ('.cif' format) or fetched from one of the free materials databases (*). Structures from databases can be modified to the primitive cell, supercell, or transformed to niggli reduced cell.

When all required information is provided at the bottom of the page two buttons 'Chatbot generator' and 'Deterministic generator' appear which lead to the corresponding pages of the application. The same pages can be accessed via a sidebar.

(*) Materials Project database requires registration to get a personal API key.