The final methodological choice in our exploration was: what characteristic time range do we use to fit the MSD profiles and obtain diffusion coefficients? Based on manual examination of the MSD data on several materials, it is clear that there was no one-size-fits-all answer, but we typically found that most materials exhibited a clear diffusion regime in one of two time windows: 2-47 ns and 50-950 ns. we decided to avoid adding physical insight or intuition into the process, and in a data-based approach, chose for each material the time window that corresponded to the fit with the highest determination coefficient (ranging from 0 to 1) -as highlighted in the case of structure KAXQIL_clean in Figure . After this fitting step, structures with a determination coefficient R 2 below 0.9 were removed, leaving 5 125 structures reported in the following and used for drawing structure-diffusivity relationships, correlation analyses and prediction model development.