Models and data supporting the paper "A Morphotropic Phase Boundary in MA(1-x)FA(x)PbI3: Linking Structure, Dynamics, and Electronic Properties" doi-10-5281-zenodo-15197547-0 https://doi.org/10.5281/zenodo.15197547 Swedish National Data Service Svensk nationell datatjänst Landing page Models and data supporting the paper "A Morphotropic Phase Boundary in MA(1-x)FA(x)PbI3: Linking Structure, Dynamics, and Electronic Properties" doi-10-5281-zenodo-15197547-0 https://doi.org/10.5281/zenodo.15197547 Hainer, Tobias Fransson, Erik Dutta, Sangita Wikor, Julia Erhart, Paul 101162195 2019-03993 2020-04935 2021-05072 2023.0032 2024.0042 FFL21-0129 2022-06725 Swedish National Data Service Svensk nationell datatjänst Landing page 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. Access to data through an external actor. Data are freely accessible. Åtkomst till data via extern aktör. Data är fritt tillgängliga. openAccess