ACE Potential and Training Set for Article "Characterizing the Peierls-Like Distortion and Phase Behavior in Amorphous Ge-Sb Mixtures Using a Machine-Learned Potential"

We provide 5 files here to get started using our trained potential:

1) GeSb.yaml is the output of the PACE training process.

2) GeSb.yace is read by LAMMPS to use the trained potential. It can be obtained from the GeSb.yaml using the command line command: "pace_yaml2yace GeSb.yaml".

3) GeSb_DataSet.pckl.gzip is the DFT training set used to parameterize the GeSb.yaml potential.

4) GeSb_config.data  is  a starting configuration of Ge15Sb85 to be read by LAMMPS. This configuration contains 1000 atoms at a density of 6.10 g/cm^3.

5) sample.inp is a sample LAMMPS input file using the trained potentials. This currently uses "GeSb.yace" to run the starting configuration "GeSb_config.data" for 100 ps at 1000 K. When run, it outputs a log file "test.log" and a dump file "test.dump". It also incorporates D2 dispersion corrections as detailed in the manuscript.