Tutorials
As part of the NeurIPS 2021 Climate Change AI Workshop, a comprehensive, interactive Google-Colab tutorial notebook can be found here. 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 - preprocessing raw ASE atoms object to OCP graph Data objects.
- LMDB dataset creation - creating your own OCP-comatible LMDB datasets from ASE-compatible Atoms objects.
- Data visualization - understanding the raw data and its contents. (same contents found in the above google colab notebook)
- S2EF training example - training a SchNet S2EF model, loading a trained model, and making predictions. (same contents found in the above google colab notebook).