AQME paper examples

This dataset contains example for our newly developed program AQME : Automated Quantum Mechnical Envirnments for chemical analysis. We show the utility of independent modules in multiple end-to-end examples covering both jupyter notebook and HPC computing.

本数据集收录了我们新近开发的程序AQME（Automated Quantum Mechanical Environments for chemical analysis，自动化量子力学化学分析环境）的相关示例。我们通过覆盖Jupyter笔记本（Jupyter notebook）与高性能计算（High Performance Computing，HPC）两类应用场景的多组端到端示例，展示了该程序各独立模块的应用价值。