To use the PhysNet model, you need:
- Python 3.5 or 3.6
- TensorFlow 1.12
- ase 3.19.1
With the PhysNet, you can train a PhysNet model for para-ClPhOh with the given .npz file. There is the input file in base/refined/TL_model directory.
A number of evaluation scripts are added to the evaluation folder. There are also specific readme files you should read carefully.