3DSC - a dataset of superconductors including crystal structures

Abstract

Abstract Data-driven methods, in particular machine learning, can help to speed up the discovery of new materials by finding hidden patterns in existing data and using them to identify promising candidate materials. In the case of superconductors, the use of data science tools is to date slowed down by a lack of accessible data. In this work, we present a new and publicly available superconductivity dataset (‘3DSC’), featuring the critical temperature T C of superconducting materials additionally to tested non-superconductors. In contrast to existing databases such as the SuperCon database which contains information on the chemical composition, the 3DSC is augmented by approximate three-dimensional crystal structures. We perform a statistical analysis and machine learning experiments to show that access to this structural information improves the prediction of the critical temperature T C of materials. Furthermore, we provide ideas and directions for further research to improve the 3DSC. We are confident that this database will be useful in applying state-of-the-art machine learning methods to eventually find new superconductors.