Physics-Guided Descriptors for Prediction of Structural Polymorphs

We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal structures utilizing the distortion modes and compute their energies with single-point DFT calculations. We then train a ML model to identify low-energy configurations on the material’s high-dimensional potential energy surface. Here, we use BiFeO₃ as a case study and explore its phase space by tuning the amplitudes of linear combinations of a finite set of distinct distortion modes. Our procedure is validated by rediscovering several known metastable phases of BiFeO₃ with complex crystal structures, and its efficiency is proved by identifying 21 new low-energy polymorphs. This approach proposes a new avenue toward accelerating the prediction of low-energy polymorphs in solid-state materials.