The overlay structure designed for the NMRlipids Databank is composed of three layers (Fig. ). The Data layer contains raw data that can be distributed to publicly available servers such as Zenodo (zenodo.org). The core content of the Databank locates in the Databank layer, which is a git repository at github.com/NMRlipids/Databank and is also permanently stored in a Zenodo repository (DOI: 10.5281/zenodo.7875567). The essential information of each simulation is stored in a human-and-machinereadable README.yaml file located in a subfolder of the /Data/Simulations folder in the Databank layer repository; each subfolder has a unique name constructed based on a hash code of the trajectory and topology files of each simulation. The README.yaml files in these folders contain access to all information that is needed for further analysis of simulations, such as links to the raw data and associations with the universal molecule and atom names. The content of these files is described in detail in Table in the supplementary information and in the NMRlipids databank documentation nmrlipids.github.io/. Results from analyses of basic membrane properties (area per lipid, thickness, C-H bond order parameters, X-ray scattering form factors, and relaxation of principal components) are stored in the same folders as the README.yaml files. Experimental data used for ranking is stored in the /Data/experiments folder, the ranking results in /Data/Ranking, and the relevant scripts in the /Scripts/ folder in the Databank layer repository. The scripts in the NMRlipids Databank are mainly written in Python and many of them use the MDAnalysis module . The Databank structure is illustrated in more detail in Fig. in the supplementary information. Whenever specific files or folders are referred here, they locate at the Databank layer repository unless stated otherwise.