Examples

The examples folder contains several important examples about how to make use of this library.

Disclaimer

These examples are intented to just be illustrative on how to use this code but they are not supposed to produce any meaningful, useful or “MD-production-ready” MLCG model

We only provide these examples to show the user how to use the codebase. Training an MLCG model typically requires large datasets which are not suitable for hosting on github.

Contents

The following table describes each folder and their contents

Folder name	Content description	Target audience
notebooks	Notebook showing the training, simulation and simulation analysis of an MLCG model for Chignolin	People interested in understanding the procedure for quickly building and testing an mlcg model but not interested in getting a good model nor applying it to a system of their own.
h5_pl	Files and input yamls for training a toy model of 1L2Y and a transferable model	People who intend to build an mlcg model to a system of their own and that have gone through the mlcg-tk package example for preparing AA data into a trainable H5
input_yamls	Example yaml files that can be passed to the scripts	People that went through the examples in h5_pl folder