As a concrete example of our integration protocol, we compare the powder X-ray diffractogram (PXRD) of a synthesised metal-organic framework (MOF) with the one obtained from a DFT-optimised structure. Specialised workflows have been developed to optimise the geometry of a MOF using the crystal structure as the starting point 2 . These workflows involve a combination of different optimisation strategies and typically take several hours to converge. Once we have such a DFT-optimised structure, there are several calculations we can do. For example, we can predict the PXRD pattern (see Supplementary Note 5). Large deviations with respect to the experimental PXRD are often a strong indication that the proposed structural model is not stable and might not be the correct one. Importantly, this also clearly indicates that this structural model is not relevant for subsequent simulations of other Figure . Overlay of an experimental and a simulated isotherm. In the ELN, the simulated isotherm can be visualized and processed in the same way as an experimental one. The only difference between the simulated the experimental isotherm being the metadata that, in the case of the simulated isotherm, contains the UUID of the output in the AiiDAlab database. Adsorption isotherms that vastly differ in saturation loading can indicate an unsuccessful activation of the material. spectra. A geometry optimisation might also help in the refinement process, for instance, by providing information about the location of the hydrogen atoms. Once we have such a DFT optimised crystal structure, AiiDAlab can be used to predict many experimental properties. For example, an important application of MOFs is gas storage and separation . A key observable for the performance in these applications is the gas adsorption isotherm. One also needs to consider the partial charges in the gas adsorption simulations for polar molecules . Since for "routine" simulations one does not want to worry about how charges are computed, the AiiDAlab application automatically derives the partial charges after the geometry optimisation if an isotherm simulation is requested by the user. After the simulation, one can overlay the simulated isotherm with the experimental data in the ELN, as shown in Figure . Deviations between the experiment are often due to the inclusion of guest molecules or reduced crystallinity. For this reason, it is important to compare the experimental results with the simulations. Unfortunately, this comparison does not happen routinely at the moment, even though the gas adsorption simulation can be considered as "routine" simulations. We anticipate that the direct integration of atomistic and molecular simulations into an ELN will make such simulations routine.