README for the PyTorch energy model example These examples run the Ta06 example from the MLIAP package, but using the python coupling. 1: Running models using LAMMPS executable: in.mliap.pytorch.Ta06A To run this, first run convert_mliap_Ta06A.py, which will convert the Ta06 potential into a pytorch model. It will be saved as "Ta06A.mliap.pytorch.model.pkl". It will also copy the "mliappy_pytorch.py" file into the current working directory. mliappy_pytorch.py contains class definitions suitable for wrapping an arbitrary PyTorch energy model. It must be available to python when creating or unpicking a PyTorch energy model. From that point you can run the example lmp -in in.mliap.pytorch.Ta06A -echo both 2: Running models from python with LAMMPS in library mode: load_external.py Before testing this, ensure that the first example (using LAMMPS executable) works. Not all python installations support this mode of operation. Too test if your interpreter supports this, run: `python test_pylibs.py` and examine the output. If this succeeds, you should be able to run: `python load_external.py`