Data and models for "A Morphotropic Phase Boundary in MA(1-x)FA(x)PbI3: Linking Structure, Dynamics, and Electronic Properties"

This record contains a database of atomic structures for the MA(1-x)FA(x)PbI3 system with reference data from density functional theory calculations (reference-structures.db) that was used for training the machine-learned interatomic potential model described and used in the associated publication. 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.