Abstract We present a first-principles workflow to explore potential ferroelectric materials from non-centrosymmetric structures. For each DFT-optimized structure, higher-symmetry candidates were generated by pseudosymmetry analysis, and multiple switching pathways were examined by nudged elastic band calculations with three internal images. This treatment avoids selecting only one pseudosymmetry-derived candidate by a simple geometrical criterion. The importance of evaluating multiple pathways was demonstrated for RbGeCl 3 and MgIn 2 S 4 : the smallest atomic displacement did not select the lowest-barrier pathway, and the initial-higher-symmetry energy difference underestimated the estimated maximum energy along the pathway. The workflow was benchmarked using BaTiO 3 , ZnO, and AlN. Applying it to Materials Project structures yielded 492 structures and 790 candidate pathways satisfying P sw ≥ 0.01 C/m 2 and E sw ≤ 10 eV/cell. The results demonstrate that the workflow can reduce a large set of non-centrosymmetric structures to a smaller number of candidate switching pathways for further theoretical and experimental examination.

