Computational material science is one of the main courses of material majors in college, in which computer simulation and design of materials composition, structure, characteristics are introduced. Through the course, students can understand and master the basic knowledge of material calculation and simulation, and then have the ability to conduct material science research with the aid of computational simulation method. However, the content of computational materials science courses contains a large number of theoretical concepts, complex mathematical formula algorithm and high-order theoretical derivation, traditional teaching method is difficult to grasp the students-attention for a long time, which would lead to difficulties in learning process and finally cause students-enthusiasm decline. The overall effect of teaching and learning would also be unsatisfactory. In order to solve the problem, this paper carries out the exploration and practice of the teaching reform on a series of courses of computational materials science with a hybrid teaching method. By introducing hybrid teaching concept, online and offline hybrid teaching, multimedia teaching, virtual reality technology and various ways are combined in the process of practical teaching, and research-oriented teaching mode is introduced in the classroom, guiding the students to digest and apply the knowledge of computational materials science in scientific research project. The students in class can pay more attention on deep learning, and show more emphasis in learning process. Practice has proved that this series of educational reform exploration has achieved initial results. The teaching reform practice can provide a reference for relevant majors in universities.