This provides the basis for an automated workflow, and could be applied to any reactive system. For battery performance, this could allow for screening of electrolyte compositions, with resulting SEI structures evaluated for their ability to prevent electrolyte degradation and avoid significant capacity loss. Combined with with workflows already implemented in Materials Studio for evaluating transport properties, this enables the multi-objective optimization of electrolyte composition within the same computational framework. These optimizations, alongside consideration of other ageing processes such as lithium plating and electrode fracture, will play a key role in the development of next-generation high performance LIBs of greater sustainability and durability.