In the context of global decarbonization, energy materials are at center stage of sustainable energy applications. Thanks to the development of theory and computation power, computational materials science and artificial intelligence (AI) are playing a more and more important role in the design and investigation of energy materials. This course aims to equip students with the fundamentals and advances of the new computation and AI tools to facilitate advanced energy applications. The lectures and exercises are placed at the intersection of sustainable energy applications (solar cells, batteries, catalysis, etc.), materials science (thermodynamics, crystallography, surfaces, defects, etc.), high-performance computing (DFT, Python programming, HPC usage, etc.), and artificial intelligence (CNN, GNN, etc.).