LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular Interactions

Accurate interaction energies can be obtained using high-level quantum chemical methods such as DLPNO–CCSD(T) and its HFLD variant in ORCA. The local energy decomposition (LED) scheme helps interpret these energies by breaking them down into chemically meaningful components. However, preparing LED inputs and analyzing results is often complex and error-prone. To streamline this process, we developed LEDAW (local energy decomposition analysis wizard), a Python-based tool that automates LED workflows. It supports standard and fragment-pairwise (fp)-LED, complete basis set (CBS) and Complete PNO Space (CPS) extrapolations, and analysis of N-body and cooperativity effects. With both a GUI and script-based workflow, LEDAW reduces analysis time from hours or days to just minutes, improving usability and reproducibility. It accelerates the generation of interaction energy matrices and heat maps, making advanced analysis of protein–ligand complexes, DNA assemblies, solute–solvent interactions, and molecular crystals more accessible.