Tutorial

Visit Molecules Explorer;

1. Search for molecules, either by entering search criteria in the search box:

Search box in the Materials Project Molecules Explorer

or else apply filters using the box on the left:

Users can apply filters to a query

3. Click "Search" button to show search results.

Search results, looking for molecules with formula C2 H4 and spin multiplicity 2

4. Clicking on a molecule ID will take you to the detail page. At the top of the page, a 3D molecular structure is shown, as well as basic properties like the point group, charge, and spin multiplicity:

Example molecule detail page for ethylene in the radical cation state.

5. In MPcules, properties may be calculated in different solvent environments. You can select which properties you want to see by selecting from the drop-down menu on the right:

Properties will only be shown for the selected solvent environment (red box)