Data centres (DCs) provide critical infrastructure underpinning modern economies; they hold the software and data that modern life depends on. These facilities use massive amounts of power; from a few kilowatts up to hundreds of megawatts, much of it being generated in traditional carbon producing power stations. Although there is an increasing trend towards green energy supply, the need to improve DC efficiency as a whole is critical to UK industry. To date, most of the effort has focussed on physical systems. This project will radically improve current approaches by greatly expanding on the methodologies used model and simulate servers. We will introduce a step-change to DC efficiency by creating a holistic framework that accounts for software, hardware, facility, and human behaviours and use it in training advanced intelligent agents to achieve substantial energy reductions without affecting performance. The number and size of DCs is growing rapidly as they are the backbone of emerging technologies like IoT, 5G, AI, etc. Current DC energy usage is approximately 3% of global consumption; but could reach as high as 10% by 2030. To remain competitive in this growing sector it is vital that UK DCs keep their energy usage in check to compete with regions where green power is cheap. DC efficiency is driven by a number of factors: reducing carbon emissions, reducing costs and increasing capability where power is restricted. Edgetic is an early stage technology company aiming to improve DC efficiency via software services. The standard measure of DC efficiency is PUE (Power Utilisation Effectiveness): a ratio of the power consumed by the whole facility to that consumed by the IT equipment. A PUE of 1 is a theoretical minimum implying energy is only used by the IT hardware; efficiency worsens as PUE increases. Focusing on PUE, the industry has prioritised improving isolated peripheral systems rather than reducing overall energy consumption. PUE improvements are slowing as peripheral, co-dependant systems reach the limits of individual optimisation; improving IT efficiency is the next research frontier. Edgetic uses predictive mathematical modes of IT behaviour to make optimising decisions for the DC. However, our current approach requires individually modelling each workload and type of server in a DC. At present this is acceptable, but in order to substantially grow the business it is vital to improve the scalability of the modelling process since every DC is unique. Every additional variation in hardware and workload substantially increases the required evaluation. The aim of this project is to develop novel methods to speed up server evaluation, estimate behaviours of new hardware combinations and predict performance for different workloads. Uniquely, these methods will be employed in both the existing optimisation technology and provide the foundation for new artificial intelligence tools to optimise DC operation using holistic behaviour simulations. The holistic approach will allow automatic DC optimisation using new operating strategies tailored to individual DCs based on their required characteristics. This has the benefit of radically improving data centre efficiency which in turn reduces the climate impact of DCs and maintains the UK's leading position in the data centre industry.