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Determining the finite temperature structure of the hybrid perovskite MAPbI3is a challenge for both experimental and theoretical methods. A very powerfulcomputational method that can resolve the atomic structure is moleculardynamics (MD). The resulting structure depends on the density functionalapproximation (DFA) in the case of ab initio MD and the force field inclassical MD. We compare the structure between 250K and 400K obtained withdifferent DFAs and force fields in one consistent manner. The symmetry of thePbI3 framework is analyzed as well as the relative ordering of the neighboringorganic molecules inside the framework. The distribution function of themolecules is used to map out an effective energy surface for the rotation of asingle molecule. This surface is accurately modeled by a pair of cubicharmonics. Available experimental data in literature are discussed and comparedto the structure obtained with the different methods. The spread in these datais still too large to uniquely determine the method that 'best' describes theperovskite, however promising candidates and outliers have been identified.

The Finite Temperature Structure of the MAPbI3 Perovskite: Comparing Density Functional Approximations and Force Fields to Experiment