Trained Potentials for Article "Computationally Efficient Machine-Learned Model for GST Phase Change Materials via Direct and Indirect Learning"

We provide 8 files here to get started using our trained potentials:

1) *.yaml files for each trained potential. These are the outputs of the PACE training process.

2) *.yace files for each trained potential. These are read by LAMMPS to use the trained potential. They can be obtained from the *.yaml files using the command line command: "pace_yaml2yace *.yaml".

3) GST_config.data   --   a starting configuration of GST to be read by LAMMPS. This configuration contains 504 atoms at density 5.85 g/cm^3.

4) sample.inp   --   a sample LAMMPS input file using the trained potentials. This currently uses "ACE-Indir2.yace" to run the starting configuration "GST_config.data" for 10 ps at 1200 K. When run, it outputs a log file "test.log" and a dump file "test.dump". The choice of trained potential can be changed in the "pair_coeff" section.