“…Steady advancements in high performance computing and computational software enable investigation of complex systems containing hundreds of atoms from first principles (Jahn and Kowalski, 2014). Over the past decade, ab initio methods have been intensively applied, including our own studies, for computational investigation of various classes of energy materials, including these of importance in electrochemistry, energy storage and nuclear energy production, delivering information on: the structural (Rustad, 2012;Feng et al, 2013;Blanca-Romero et al, 2014;Beridze et al, 2016;Connor et al, 2021), the electronic structure (Blanca-Romero et al, 2014;Kowalski et al, 2017a;Lee et al, 2017;Kowalski et al, 2021;Murphy et al, 2021;Cui et al, 2022;Tesch and Kowalski, 2022), the elastic (Wang et al, 2005;Feng et al, 2013;Ali et al, 2016;Ji et al, 2017a;Kowalski et al, 2017b), the thermodynamic (Mogilevsky, 2007;Feng et al, 2013;Li et al, 2014;Kowalski et al, 2015;Ji et al, 2017b;Neumeier et al, 2017b;Eremin et al, 2019;Kowalski et al, 2021), the thermochemical (Rustad, 2012;Beridze et al, 2016;Kowalski, 2020) parameters, properties of electrochemical interfaces (Krishnamurthy et al, 2004;Lee et al, 2017;Tesch et al, 2021) and the radiation damage resistance Ji et al, 2017c;Jolley et al, 2017;Cui et al, 2022), to name but a few. Energy materials often contain d and f elements (e.g., transition metals (TM), lanthanides (Ln), actinides (An)), which play an active part in determining the materials properties.…”