Nowadays, computer simulations and experiments are closely interlocked. However, the data and analysis workflows are often barred into "silos" of knowledge — even for routine simulations. Here, we show how a typical electronic laboratory notebook (ELN) environment can be seamlessly integrated with a computational modelling infrastructure. We developed a protocol to initiate advanced molecular or atomic simulations directly from an ELN. Such integration ensures that all the relevant sample and experimental data are transferred from the ELN to the modelling infrastructure, and — once the calculations have completed — back to the ELN. The presented protocol works similar to sending out a sample for external characterisation and enables experimentalists to routinely perform "routine" simulations to compare with their experiments while keeping track of the full experiment and simulation provenance. We illustrate our protocol with some examples of geometry optimisation followed by the calculation of adsorption isotherms, but the implementation can be readily generalised to other techniques such as optical absorption or X-ray photoelectron spectroscopy.
Further implementation details on the ELN connector, cheminfopy, and the PXRD case study.