Methods, systems, and computer programs for selecting electrode materials for a lithium battery are presented. In one embodiment, a method includes an operation for developing models for structural and energy analysis of battery stability, safety, cycling and performance, where the models are developed based on a selection of elements and compositions for the electrode materials. Properties of at least on cell performance parameter are estimated, and a cell discharge rate behavior is calculated. Another operation in the method is provided for selecting an electrode material composition based on the estimated properties and the cell discharge rate behavior. The method operations are performed by a computer system that includes a processor.