Typically, an experimental structure is initially uploaded to the ELN, e.g., as the crystal structure derived from a Rietveld refinement or the molecular structure as the educt or product of synthesis (see Figure ). In the ELN, users have now access to a button that we developed as part of the current integration work, that initiates the transfer of the structure to their personal AiiDAlab instance using a URL redirect (Figure ). This request will contain the sample's universally unique identifier (UUID), the database uniform resource identifier (URI), the username, and the structure name as URL query parameters (see Supplementary Figure ). With this information, AiiDAlab can then employ the REST API of the cheminfo ELN to request the structure file (Figure ). This structure file can subsequently be used as an input for simulations or other calculations. Once these are completed, the results can be submitted back to the ELN, with reference to the initial structure from which they were launched.