Wiley Interdisciplinary Reviews: Computational Molecular Science

Graphical Abstract AQME is an open-source Python package to automate the development of workflows with sequential and heterogeneous computational chemistry tasks, such as conformer generation with molecular mechanics, geometry refinement with a neural network potential, and ensemble property prediction with QM calculations. The workflows are customizable, reproducible, and transparent, and several ready-to-use Jupyter Notebooks and bash scripts for HPC environments are provided with video tutorials.