C2DB: Computational 2D Materials Database

C2DB is a comprehensive database of computed properties for 2D materials, including structural, electronic, magnetic, and optical characteristics. It allows users to search and filter materials based on various criteria and provides detailed information for each entry.

The database contains structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 4000 two-dimensional (2D) materials distributed over more than 40 different crystal structures. The properties are calculated by density functional theory (DFT) and many-body perturbation theory (𝐺0⁡𝑊0 and the Bethe- Salpeter Equation for around 300 materials) as implemented in the GPAW electronic structure code. The workflow was constructed using the Atomic Simulation Recipes (ASR) and executed with the MyQueue task manager. The workflow script and a table with the numerical settings employed for the calculation of the different properties are provided below.