Systems-chart approach to the design of spin relaxation times in molecular qubits

Molecular qubits are a promising platform for future quantum information science technologies; however, to find success in novel devices requires that the molecules exhibit long spin relaxation times. Understanding and optimizing these relaxation times has been shown to be challenging and much experimental work has been done to understand how various chemical features of the molecular qubit influence relaxation times. Here we have curated a data set of relaxation times of metal complex molecular qubits and formulated systems design charts to provide a hierarchical organization of how chemical variables affect relaxation times via known physical processes. We demonstrate the utility of the systems charts by combining examples from the literature with calculated descriptors for molecules in the dataset. This approach helps reduce the complexity associated with de novo molecular design by providing a map of interdependencies and identifying features to prioritize during synthesis.