Data and code for "Phase transitions in inorganic halide perovskites from machine learning potentials: The impact of size, rate, and the underlying exchange-correlation functional"

Information is also included for how to access the databases and run the NEP models. Databases The *.db 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 demo-database-access.py script illustrates the most basic access. Models The neuroevolution potential (NEP) models described in the publication can be found in the nep-*.txt files.