Fig. 1 | Scientific Data

Fig. 1

From: QM-sym, a symmetrized quantum chemistry database of 135 kilo molecules

Fig. 1

Generation map of some molecules in the QM-sym database by reducing or retaining symmetry through replacements. The left part is the generation map of some C2h and C3h molecules. Starting from benzene (D6h), the symmetry group can be reduced to C2h or C3h or be retained correspondingly depending on whether replacing or lengthening is carried out during generation. The right part is a generation map of some C2h and C4h molecules. Starting from a C4h molecule, the symmetry group can be reduced to C2h by replacing two atoms or be retained by replacing four atoms. Grey, white, red, and blue balls denote carbon, hydrogen, boron, and fluorine atoms, respectively.

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