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Abstract Aiming at the abstraction of material structure teaching, a set of material structure teaching software based on 3D virtual technology has been developed in this paper, which can rotate, translate, zoom, cut, mirror, insert or delete atoms (clusters) as well as start and stop preset animation on the structure model. On the one hand, the powerful interactive function can effectively visualize the teaching on molecular or crystal structures in the field of structural isomerism, stereoisomerism, crystal packing methods, unit cell division, coordination number, voids in crystal structure, and space utilization. On the other hand, the software has demonstrated the great potential of three-dimensional virtual technology in the exploration and discovery of microstructures through many teaching cases, such as the exploration of the transformation of B12 and C60 molecular spatial configuration, the modification of unit cell model by exploring the number of atoms occupied by the hexagonal unit cell, the perfection of the close-packed structure law by proposing the concept of “semi-dense layer” after investigating the four packing forms of metal crystals and so on.
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