SuperBand: Superconductor's energy band

In this work, we generate superconductor's lattice structure files optimized for density functional theory (DFT) calculations. Through DFT, we obtain key electronic properties for experimentally confirmed superconductors, including band structures, density of states (DOS), and Fermi surface data.

Additionally, we outline efficient methodologies for acquiring structural data, establish high-throughput DFT computational protocols, and introduce tools for extracting this data from large-scale DFT calculations. As an example, we have curated a dataset containing information on 2474 superconductors along with their experimentally determined superconducting transition temperatures (Tc), which is well-suited for machine learning applications.