ANT:UI: An interactive 3D tool for preparing ANT.Gaussian molecular junction geometries

Abstract

ANT.UI is a Python graphical interface that automates the construction of molecular-junction geometries for NEGF-DFT quantum transport calculations. Through a real-time 3D viewer, users interactively position electrodes and molecules and generate complete, ready-to-run input files for Gaussian and ANT.Gaussian without manual scripting. Dedicated Pull, Grid, and Rotation assistants further automate electrode-pulling sequences, surface scans, and step-wise rotation studies, with optional geometry-optimisation chaining across each sequence. By replacing a process that previously demanded days of custom scripting with a point-and-click workflow, ANT.UI accelerates research in theoretical molecular electronics and lowers the barrier to entry for new users. The software also exports all constructed geometries in standard XYZ format, allowing direct reuse in molecular dynamics codes or third-party visualization tools without manual reformatting.