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add Colab Link + logo
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simonbatzner committed Nov 30, 2021
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6 changes: 5 additions & 1 deletion README.md
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Expand Up @@ -4,7 +4,7 @@ NequIP is an open-source code for building E(3)-equivariant interatomic potentia

[![Documentation Status](https://readthedocs.org/projects/nequip/badge/?version=latest)](https://nequip.readthedocs.io/en/latest/?badge=latest)

![nequip](./nequip.png)
![nequip](./logo.png)

**PLEASE NOTE:** the NequIP code is under active development and is still in beta versions 0.x.x. In general changes to the patch version (the third number) indicate backward compatible beta releases, but please be aware that file formats and APIs may change. Bug reports are also welcomed in the GitHub issues!

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Note: the integration tests have hung in the past on certain systems that have GPUs. If this happens to you, please report it along with information on your software environment in the [Issues](https://github.com/mir-group/nequip/issues)!

## Tutorial

The best way to learn how to use NequIP is through the [Colab Tutorial](https://bit.ly/mrs-nequip). This will run entirely on Google Hardware, you will not need to install anything, but can instead simply run it in your browser.

## Usage

**! PLEASE NOTE:** the first few training epochs/calls to a NequIP model can be painfully slow. This is expected behaviour as the [profile-guided optimization of TorchScript models](https://program-transformations.github.io/slides/pytorch_neurips.pdf) takes a number of calls to warm up before optimizing the model. This occurs regardless of whether the entire model is compiled because many core components from e3nn are compiled and optimized through TorchScript.
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