<b>DFSE</b>: Inverse Design of Ferroelectrics from Spatial Symmetry Breaking Evolution

Discovering new ferroelectric materials is essential to overcoming the limitations of existing compounds, enabling innovative applications, advancing scientific understanding, and promoting environmental sustainability and technological progress. Symmetry is fundamental to the existence of ferroelectricity, and furthermore, ferroelectricity inherently requires the breaking of spatial inversion symmetry to induce spontaneous polarization. In this article, we introduce DFSE (<b>D</b>esign of <b>F</b>erroelectrics from <b>S</b>patial Symmetry Breaking <b>E</b>volution), a symmetry-guided inverse design software for ferroelectric materials in 3D or 2D form with specific element ratios. <b>DFSE</b> embodies a novel paradigm that systematically induces ferroelectricity through controlled symmetry breaking. The workflow begins by generating centrosymmetric parent phases with inversion symmetry (space groups selected from a symmetry mapping table) and then introduces targeted atomic displacements to break spatial symmetry, including single-atom random axis, two-atom random axis, and plane displacement patterns for fractional quantum ferroelectrics. This symmetry-breaking evolution is directly correlated with the emergence of spontaneous polarization. Potential ferroelectric candidates are selected after verifying the atomic displacement influence using first-principles calculations. Tests have been run on multiple systems including 2D In₂Se₃ and 3D materials including HfO₂ and PbTiO₃, and it has been proved that <b>DFSE</b> is highly efficient and reliable in discovering new ferroelectric materials.