The simulation tenant for calculating lithium ion conductivity is using MD and it is implemented in BIOVIA Pipeline Pilot (BPP) . The tenant is registered in FINALES as the 3DS tenant for the quantity conductivity and the method molecular dynamics. A high-level outline of the workflow for the MD simulation tenant is shown in Figure SI-2a in the SI. The workflow for the MD simulation tenant parses the requests from the optimiser tenant to convert the requested electrolyte formulation into an atomistic 3D model of the electrolyte. The molecular structure of each ingredient in the request is described by SMILES and the fractional concentrations are converted into integer numbers of molecules. The restriction to use complete molecules can lead to small differences to the real-valued concentrations requested by the optimiser. The simulation tenant handles up to a few hundred molecules, which places a lower limit on the concentration of each individual ingredient at 0.5 mol.-%. A physical limitation is that the lithium ions start to cluster and become immobile at high salt concentrations, which places an upper limit on the salt concentration around 50 mol.-%. However, this restriction is not significant as we are focused on solutions with high lithium ion mobility. The tenant creates 5 randomly generated amorphous cells for each formulation. These supercells of the type shown in Figure SI-2b in SI are the starting points for a sequence of MD simulations using the COMPASSIII force field . The density is equilibrated in two steps by MD in the NVT ensemble (constant volume, temperature and number of molecules) with the velocity scale thermostat for 200 ps and NPT ensemble (constant pressure, temperature and number of molecules) for 200 ps using the Nose-Hoover-Langevin (NHL) thermostat and the Andersen barostat . The production run is performed by MD in the NVE ensemble (constant volume, total energy and number of molecules) for 2.5 ns. Diffusion coefficients are derived by an analysis of the mean square displacement via the Einstein relation. The conductivity is extracted using the Nernst-Einstein equation . Finally ionic conductivities, alongside the corresponding densities and temperatures for all five configurations, are collected and posted to FINALES. More details about the MD tenant are provided in the SI.