Data and code for "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations"

This record contains databases with data from density functional theory calculations used for training a series of neuroevolution potentials (NEPs), which are also included here. Information is also included for how to access the databases and run the NEP models. <strong>Databases</strong><br> The <code>*.db</code> files are databases with the results from density functional theory (DFT) calculations. These are sqlite databases in ase format, see here for more information. The <code>demo-database-access.py</code> script illustrates the most basic access. <strong>Models</strong><br> The neuroevolution potential (NEP) models described in the publication can be found in the <code>nep-*.txt</code> files. They can be used in conjunction with the GPUMD package. The calorine package provides a Python interface to GPUMD. <strong>Primitive structures</strong><br> Several primitive structures in extended xyz format can be found in the <code>*.xyz</code> files. These structures have been relaxed using the NEP models included here. The <code>demo-for-using-structures-and-models.py</code> script illustrates how to access the structures and models.