diff --git a/examples/README.md b/examples/README.md new file mode 100644 index 00000000..99850c03 --- /dev/null +++ b/examples/README.md @@ -0,0 +1,29 @@ +Example files for HIPPYNN +------------------------- + +The files in this directory provide examples for hippynn. +Because hippynn is for training and running machine learning models, +it requires data to run! Our example files typically contain +a header which describes where to get the data in order to run the example. +Occasionally an example file for running a model depends on running a +different example for training that model. + + +Suggested Starting Points +------------------------- + +- If you're looking to get a basic picture of how hippynn works, see +``barebones.py``, which is about as simple of an example as can function. +If you have a basic understanding but want to see more details, +check out the jupyter notebooks ``graph_exploration.ipynb``. + +- If you're looking to customize a nicely constructed training script, + look into ``ani1x_training.py``. This trains to a large dataset + known as ani1x, and separates out the various aspects of the + library as well as demonstrating how they interact together. + It has many optional features included. + +- If you want to see how to use a model with ase or lammps, +first train a model with ``ani_aluminum_example.py``. +Then check out ``ase_example.py`` or the ``examples/lammps/`` +directory respectively. \ No newline at end of file