Computational Data for "Kinetically Arrested Twin-Domain State in Formamidinium Lead Iodide"

This dataset accompanies the article “Kinetically Arrested Twin-Domain State in Formamidinium Lead Iodide” in the Journal of the American Chemical Society. It contains the computational data and input files used to support the machine-learning force field, molecular dynamics, and electronic structure calculations reported in the study. The archive includes: (i) the 6,000-structure DFT-labelled training dataset used to train the production MACE force field; (ii) the MACE training script; (iii) VASP input files for energy/force/stress singlepoint calculations and unfolded electronic band-structure calculations; (iv) the LAMMPS input script used for production molecular-dynamics simulations with the MACE-MLIAP interface; and (v) representative FAPbI3 molecular dynamics snapshots for the α, ordered γ, and kinetically arrested γ′ structural states, together with an example PDynA analysis script. The deposited data are intended to support reproducibility of the computational methodology and provide representative structural configurations from the study. Proprietary VASP PAW potential files are not redistributed. For further details, see the README included in the archive and the associated publication.