This repository contains the datasets, MLIP parameter files and some example scripts for using the linear ACE potential developed for "Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains".
The datasets folder contains the training and test sets, consisting of up to 160 atoms sampled from NPT and NVT simulations of the four phases of CsPbI3 which occur between 300K and 600K. The level of DFT theory is given in the methods section. Configurations are labelled via the "config_type" key in the .info dictionary.
We provide two parameter files. a6train_N3D14_poly_pd8_rin2.32_iden_orthobrr.yace is the many body ace potential, and a6train_N3D14_poly_pd8_rin2.32_iden_orthobrr_pairpot.table is an additional two body potential. To use these potentials in LAMMPS, please see the instructions here to build LAMMPS with the ML-PACE package. Then, the potential can be loaded as in lammps_input.in.
Alternatively, a docker image with a working lammps installation and the required files is available here. The Dockerfile above can also be used as instructions for building LAMMPS with the ML-PACE package.