Computational chemistry provides a way to explore and understand the properties, behavior, and interactions of chemical species at the atomic level . Complementary to experiments, computation helps chemists gain insights into structures that are difficult to capture and characterize through experimentation (e.g., transition Starting with helping students configure their calculations (top right), LLMs can also generate code snapshots for students to revise (bottom right). After a calculation is submitted, students conduct an interactive process of debugging with the assistance of LLMs and cloud computing (bottom left). Lastly, automated analysis was performed, delivering more vivid and diverse types of visualization to students (top left).