The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior. Furthermore, positional polymorphism, characterized by correlated local atomic disorder usually not reported by standard diffraction techniques, is a critical yet underexplored factor in understanding the electronic structure and transport properties of energy-efficient materials, like halide perovskites. In this manuscript, we present a first-principles methodology for locally disordered (polymorphous) cubic inorganic and hybrid halide perovskites, rooted in the special displacement method, that offers a systematic and alternative approach to molecular dynamics for exploring finite-temperature properties. By enabling a unified and efficient treatment of anharmonic lattice dynamics, electron-phonon coupling, and positional polymorphism, our approach generates essential data to predict temperature-dependent phonon properties, free energies, band gaps, and effective masses. Designed with a high-throughput spirit, this framework has been applied across a range of inorganic and hybrid halide perovskites: ${\mathrm{CsPbI}}_3, {\mathrm{CsPbBr}}_3, {\mathrm{CsSnI}}_3, {\mathrm{CsPbCl}}_3, {\mathrm{MAPbI}}_3, {\mathrm{MAPbBr}}_3, {\mathrm{MASnI}}_3, {\mathrm{MAPbCl}}_3, {\mathrm{FAPbI}}_3, {\mathrm{FAPbBr}}_3, {\mathrm{FASnI}}_3$, and ${\mathrm{FAPbCl}}_3$. We provide a comprehensive comparison between theoretical and experimental results and we systematically uncover trends and insights into their electronic and thermal behavior. For all compounds, we demonstrate strong and consistent correlations between local structural disorder, band gap openings, and effective mass enhancements. We present anharmonic phonon quasiparticle dispersions and show that both electron-phonon coupling and thermal expansion contributions to the band gap are significantly affected by local disorder, improving agreement with experiment. Furthermore, we discuss deviations from these trends in Sn-based compounds, which we attribute to the enhanced stereochemical activity of the Sn lone pair. We also present phonon spectral functions of polymorphous structures that illustrate the breakdown of the phonon quasiparticle picture in these soft materials. For hybrid halide perovskites, we introduce the concept of reference structures to address the complex interplay of disordered orientations of MA and FA molecules with the inorganic sublattice distortions, affecting both anharmonicity, transverse optical and longitudinal optical phonon frequencies, and electron-phonon coupling. Our work underscores the potential of integrated, high-throughput computational frameworks to transform the discovery and optimization of halide perovskite photovoltaic devices at finite temperatures.

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• Anharmonic lattice dynamics
• Electron-phonon coupling
• Phonons
• Transport phenomena
• Metal halides
• Organic-inorganic hybrid perovskites
• Solar cells