Organic electrode materials (OEM) are a promising alternative to develop the next generation of sustainable battery technologies. However, significant improvements are still required in their cycling stability, rate capability, and energy density to become a competitive alternative. This can only be achieved through a fundamental understanding of the electrochemistry at the molecular level establishing the structure-properties relationships. To contribute to this end, we developed theoretical methodologies based on evolutionary algorithms (EA) [2,3] and potential-mapping algorithms (MAP) [4] to resolve the crystal structure of the different charged/discharged phases. The goal of this project is i) to screen candidate molecules for Li-ion and post-lithium such as Na, Zn and Al batteries, by assessing their redox potentials, ii) determine the crystal structure and assess their electronic structure and thermodynamics of Me-ion insertion, iii) assess the electronic mobility in those materials, iv) design novel materials for metal-free electrodes to be used in the next generation of sustainable batteries. [1] L. Sun et al., Adv. Mater. 2019, 31, 1902328 [2] C. Marchiori et al., J. Phys. Chem. C 2019, 123, 4691−4700 [3] R. P. Carvalho et al., Mater. Adv., 2021,2, 1024-1034 [4] R. P. Carvalho et al., ChemSusChem 2022, e202200354