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b78a213 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 | ### Tutorials
As part of the [NeurIPS 2021 Climate Change AI Workshop](https://www.climatechange.ai/papers/neurips2021/79), a comprehensive, interactive Google-Colab tutorial notebook can be found [here](https://colab.research.google.com/github/Open-Catalyst-Project/ocp/blob/master/tutorials/OCP_Tutorial.ipynb). This notebook is designed for those new to OC20 and interested in how to get started. Topics include:
* Background
* Software Requirements
* Dataset overview & Visualization
* OCP Tasks - Train, Validate, Predict
* IS2RE
* S2EF
* IS2RS
* OCP Calculator
* Model Development
Additionally, we provide several Jupyter notebooks:
* [Data preprocessing](https://github.com/Open-Catalyst-Project/ocp/blob/master/tutorials/data_preprocessing.ipynb) - preprocessing raw ASE atoms object to OCP graph Data objects.
* [LMDB dataset creation](https://github.com/Open-Catalyst-Project/ocp/blob/master/tutorials/lmdb_dataset_creation.ipynb) - creating your own OCP-comatible LMDB datasets from ASE-compatible Atoms objects.
* [Data visualization](https://github.com/Open-Catalyst-Project/ocp/blob/master/tutorials/data_visualization.ipynb) - understanding the raw data and its contents. (same contents found in the above google colab notebook)
* [S2EF training example](https://github.com/Open-Catalyst-Project/ocp/blob/master/tutorials/train_s2ef_example.ipynb) - training a SchNet S2EF model, loading a trained model, and making predictions. (same contents found in the above google colab notebook).
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