Materials Database from All-electron Hybrid Functional DFT Calculations

This collection contains the data from high-throughput hybrid functional calculations for 7024 materials curated with a focus on their thermodynamic and electrochemical stability. The ASE databases pbesol.db & hse06.db in the folder data/databases consist of electronic structure data from DFT-PBE and DFT-HSE06 calculations. The stability related properties for these materials such as formation energies, decomposition energy from Phase & Pourbaix diagrams, etc. are available in the CSV and JSON formats in the folder data/processed_data for materials for which they could be computed (no formation energies for elemental solids as they are considered as references). The scripts used for curating and analyzing the data are available in the scripts folder, and the figures are provided in the figures folder.