Abstract: <SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: "Times New Roman"; mso-bidi-font-size: 12.0pt; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-fareast-font-family: 宋体">Application and significance of predicting the crystals habit in industrial crystallization were briefly introduced.And several computer simulation softwares (including Cerius</SPAN><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: "Times New Roman"; mso-bidi-font-size: 12.0pt; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-fareast-font-family: 宋体"><SUP>2</SUP></SPAN><SPAN style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-ascii-font-family: "Times New Roman"; mso-hansi-font-family: "Times New Roman"; mso-bidi-font-family: "Times New Roman"; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">，</SPAN><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: "Times New Roman"; mso-bidi-font-size: 12.0pt; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-fareast-font-family: 宋体">MD</SPAN><SPAN style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-ascii-font-family: "Times New Roman"; mso-hansi-font-family: "Times New Roman"; mso-bidi-font-family: "Times New Roman"; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">，</SPAN><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: "Times New Roman"; mso-bidi-font-size: 12.0pt; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-fareast-font-family: 宋体">VASP etc.) have been reviewed in predicting the crystals habit in the fields of molecular simulation,molecular dynamics,and quantum chemistry,respectively.Features and applications of those softwares above were compared,and examples were given to illustrate their important uses in predicting the crystals habit.Furthermore,future development direction of computer simulation in predicting the crystals habit<SPAN style="mso-spacerun: yes">&nbsp; </SPAN>was also put forward.Prediction of the crystals habit provided a theoretical basis for the transformation of industrial crystallization from macroscopic to microcosmic.</SPAN>