Atomic Cluster Expansion (ACE) machine-learning potential (MLP) for Sr-Ti-O-H systems

This entry contains an Atomic Cluster Expansion (ACE) machine-learning potential (MLP) for the quaternary Sr-Ti-O-H system for use with LAMMPS and ASE, including the training/testing data and an example input script for the fitting using the pacemake code. The training data was generated using the DFT code GPAW in conjunction with the vdW-DF-cx functional.Files / content output_potential.yaml and output_potential.yace -- potential for use with LAMMPS or PyACECalculator within ASE input.yaml -- example input script for fitting train.pckl.gzip -- training data test.pckl.gzip -- testing data