In order to study the effect of mineral composition on the early compressive strength of geopolymer and geopolymer gel structure, and to obtain the best mineral composition range. The geopolymer gel structure model was established by using Materials Studio(MS) software, and the early compressive strength formation mechanism of the geopolymer was investigated by scannint electron microscopy(SEM), X ray diffraction(XRD) and molecular dynamics(MD) simulation. The results show that n(CaO)/n(Al2O3) directly determines the development of early compressive strength. Increasing n(CaO)/n(Al2O3) can improve the internal atomic bond mode and diffraction peak shape of the gel, forming a more stable geopolymer structure.