Delta_Cube: Cube Density Interpolation and Subtraction

This Python utility provides a robust framework for interpolating and subtracting electron density data from Gaussian .cube files with differing spatial grids. It ensures accurate alignment of molecular coordinates and volumetric data, making it ideal for comparative analysis, such as difference density visualization or reaction-induced charge migration studies.

📌 Features

• Reads Gaussian .cube files with full metadata retention
• Interpolates a secondary density grid onto a reference grid using scipy.interpolate.RegularGridInterpolator
• Subtracts volumetric electron densities
• Outputs a new .cube file with proper molecular alignment
• Preserves atomic coordinates, origin, and grid metadata

🧪 Use Case

Suppose you have two .cube files (file1.cube, file2.cube) corresponding to different molecular states or quantum chemical calculations. This script will align and subtract them, writing a new cube file delta_density.cube that captures their density difference on the same grid.