• • The database covers 5 metal single atoms and 51 coordination environments across 6 categories, enabling systematic screening of EDH catalysts; this breadth is critical for identifying optimal dopant-metal combinations beyond conventional M-N4 structures.
• • High-throughput calculations provide elementary reaction energies, vibrational frequencies, DOS, and Bader charges, offering multi-dimensional descriptors for machine-learning model training and mechanistic interpretation.
• • The structure-performance relationship 'dopant type → electronic state of active metal center → catalytic activity' is established, providing a screening criterion for rational catalyst design.
• • Complete raw calculation files are provided, ensuring data transparency and reproducibility, which is essential for validating computational predictions and accelerating catalyst discovery.