Provided are methods and computer programs for predicting lithium battery properties. One method includes operations for selecting candidate structures for the battery, and for obtaining a plurality of delithiated structures of the candidate structures with different lithium concentrations. The quantum mechanical (QM) energies of the delithiated structures are calculated, and a functional form is developed to obtain the voltage of the lithium battery. The functional form is a function of the lithium concentration and is based on the QM energies of the delithiated structures. Further, the capacity of the lithium battery is calculated based on a selected lithium concentration, where the functional form returns a cut-off voltage of the lithium battery when the lithium concentration is equal to the selected lithium concentration.