Machine learning accelerated topological design of metal-organic frameworks

Metal-organic magnets (MOMs) are a subclassification of metal-organic frameworks (MOFs) that have strong magnetic interactions between metal centres bridged by organic linkers. MOMs are targeted as the building blocks of new quantum technology for their potential high electrical conductivity, strong magnetic interactions, and low dimensionality. These framework magnets allow for more flexibility in design over their conventional inorganic counterparts due to the tunability of both their metallic and organic components. The challenge then is understanding the connection between the magnetic interactions in MOMs and the vast space of linkers, metals centres, and topologies.
The experimental discovery of new materials is slow, difficult, and expensive. Synthesis routes must be laboriously discovered before any new material can be characterised and categorised for its utility. First principles calculations based on density-functional theory (DFT) have been shown to accelerate the discovery process: calculations can screen thousands of candidates for the most promising materials, allowing new materials to be tried-and-tested even before the costly experimental synthesis set takes place. Due to the enormous number of possible building units, the search space of new MOM materials is vast, far greater than the 20th century's investigation of inorganic crystals. In these complex cases, even DFT screening can be too costly, so we have shown how to pre-screen using a DFT-generated machine-learned potential (MLP). In this project we will develop a combined MLP+DFT approach and discover new MOMs. These will be characterised using in silico methods to signpost to our experimental colleagues.

1. Our primary impact will be by supplying the UK knowledge economy with skilled multidisciplinary researchers, equipped with the technical and transferable skills to establish the UK as pre-eminent in topology-based future technologies. The training they receive will make them proficient in the demands of the translation of academic science (with a broad background in condensed matter physics, materials science and applied electromagnetics) to industry, with direct experience from internship and industry engagement days. With their exposure to both theoretical research (including modelling and big data-driven problems) and experimental practice, our graduates will be ideally equipped to tackle research challenges of the future and communicate to a broad audience, ready to lead teams made up of diverse specialised components. The potential impact of our researchers will be enhanced by a broad programme of transferable skills, focusing on innovation, entrepreneurship and responsible research. Beneficiaries here will include the students themselves as they embark on future careers intertwining academic research and industry, as well as the other sectors listed below.

2. The research undertaken by students in the CDT will have impact on the future direction of topological science. Related disciplines, including physics, materials science, mathematics, and information technology will benefit from the cross-disciplinary fertilisation it will enable. The CDT will not only provide an interface between research in physical sciences and engineering, but also provide a route for academia to interact effectively with industry. This will help organise researchers from different disciplines to collaborate around the needs of future technology to design materials based on topological properties.

3. Our research will enable industries to set the direction of topological research around the needs of commercial research and development, leading to wealth generation for the UK, and to influence the mindset of the next generation of future technologists. Specifically, topological design has the promise to revolutionise devices and materials relevant to communications, microwave and terahertz technologies, optical information processing, manufacturing, and cybersecurity. Through partnership with organisations from the wider knowledge sector, we will deepen the relationship between academic research and disciplines including IP law and scientific software development.

4. Our CDT will also have impact on the wider academic community. New specialist courses and training in transferable skills will be developed utilising cutting-edge multimedia technologies. Our international research collaborators, including prominent global laboratories, will benefit from placements and research visits of the CDT students. Our interdisciplinary research, combining the needs of academia and industry will be an exemplar of the effectiveness of the CDT model on an international stage.

5. The wider community will benefit from our organised public engagement activities. These will include direct interaction activities, such as demonstrating at the Birmingham Thinktank Science Centre, the Royal Society Summer Exhibition, local schools and community centres.