发表机构
Universidad de Alicante; Universidad Autónoma de Madrid（阿利坎特大学; 马德里自治大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
ANT:UI是一款交互式3D工具，可自动构建分子结几何结构，通过点击式工作流替代繁琐脚本，加速理论分子电子学研究，降低入门门槛，还支持导出标准XYZ格式几何结构。
AI 中文摘要
ANT:UI是一款Python图形界面，可自动构建用于NEGF-DFT量子输运计算的分子结几何结构。用户通过实时3D查看器交互式定位电极与分子，生成可直接运行的Gaussian和ANT输入文件，无需手动编写脚本。其专用的Pull、Grid、Rotation助手可自动完成电极拉伸序列、表面扫描、逐步旋转研究，还支持在各序列间链式执行可选的几何优化。该软件将此前需数天定制脚本的流程替换为点击式工作流，加速了理论分子电子学研究，降低了新用户的入门门槛，还能将所有构建的几何结构导出为标准XYZ格式，可直接在分子动力学代码或第三方可视化工具中复用，无需手动重新格式化。
英文摘要
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.
