Models and data supporting the paper "A Morphotropic Phase Boundary in MA(1-x)FA(x)PbI3: Linking Structure, Dynamics, and Electronic Properties"

The database is in SQL format and is accessible via the database module of the atomic simulation environment. The record furthermore contains the neuroevolution potential model (nep.txt) that was used for the production runs in the associated publication along with five models (nep-split*.txt) that were trained on different (random 90-10) splits of the reference data.

The latter can be used as an ensemble model to assess the uncertainty of predictions. Finally, there is a short Python script (demo.py) that demonstrates how the database can be accessed and the model used. This script has been tested on Python 3.12.3 using ase version 3.23.1b1 and calorine version 3.0.