Abstract With the rapid development of computational chemistry and artificial intelligence technologies,their application in chemical education is becoming increasingly important.In current research and teaching practices,Python is gradually becoming a key tool in computational chemistry courses.Python language is widely used in teaching due to its open-source nature,rich scientific computing libraries(such as NumPy,SciPy,RDKit,ASE,PySCF),and excellent visualization support(such as Matplotlib,Plotly,PyMOL,VMD).Teaching practices show that Python not only helps students understand abstract chemical modeling and computational methods but also enables them to simulate,optimize,and visualize molecular systems firsthand.By combining machine learning techniques,students can experience a data-driven paradigm of chemical research,thereby enhancing their learning initiative and exploratory capabilities.
ZHOU Jia, PAN Yong-Long, HE Si-Si. Teaching Reform and Practice of Computational Chemistry Experiments in the Era of Artificial Intelligence Based on Python Language[J]. Chinese Journal of Chemical Education, 2026, 47(6): 120-126.
