Point dipolar, and atomistic models of dipolar rotor based framework materials

This entry contains two datasets. First, a collection of 10,000 randomly generated simulation cells with point dipoles with randomly oriented rotation axes, evaluated with Metropolis Monte Carlo for the occurance of ferroelectricity at any temperature (pd-10k). Second, Monte Carlo and molecular dynamics data for two more complex models of the most promising candidate out of the pd-10k set evaluated with atomistic models of the rotor fixed in position of the dipoles, and a fully three dimensional covalent organic network with the rotors placed at the same positions. The follwing files are contained: pd-10k.tar.gz Database of 10,000 point dipole structures and their average polarisation at temperatures between 1K and 701K MC-3D.tar.gz Monte Carlo Results of the 3D Model of the most promising structure extracted from the pd-10k database at several temperatures. Computed with a charge and rotational barrier modified UFF4MOF force field and LAMMPS. MC_3D_Annealing.tar.gz Simulated annealing run of the 3D Model to ensure most energetically stable structure on the modified UFF4MOF level. MD_COF.tar.gz Molecular Dynamics results of a full covalent organic framework based on the 3D model at various temperatures on the modified UFF4MOF level. MD_Annealing_COF.tar.gz Molecular Dynamics based simulated annealing of the covalent organic framework. MC_xTB_COF.tar.gz Monte Carlo Results of the covalent organic framework at the GFN1-xTB tight-binding DFT level. RotEnergyHeatmap_CoulLJRot_Coul_LJ_RotTABZERO.tar.gz Heatmap scan of the energetics of rotation of the covalent organic framework on the modified UFF4MOF level RotEnergyHeatmap_xTB.tar.gz Heatmap scan of the energetics of rotation of the covalent organic framework on the GFN1-xTB level. COF_Intrinsic_Rot_Potential.tar.gz Intrinsic rotational potential scan of the COF. FE_RotEnergy_xTB.tar.gz Scan of the most favourable rotation of a ferroelectric configuration of the COF. MC_COF_221.tar.gz Monte Carlo run of a 2x2x1 supercell of the COF with the modified UFF4MOF force field.