We are very grateful for the generous support for our research from: the European Research Council’s (ERC) Consolidator Grant (2024–2029) and Starting Grant (2019-2024), the Winton Programme for the Physics of Sustainability, AI@HHMI, EuroHPC, HECBIOSIM, the UKRI EPSRC, ARCHER,  and the Red Española de Supercomputación.