This repo contains Jupyter Notebooks for CSC Spring School on Computational Chemistry, specifically the AI/ML for QC hands-on. The tutorials have been prepared by Milica Todorović (University of Turku) and Kunal Ghosh (Aalto University).
The notebooks are run using Mahti web interface, and they rely on CSC's PyTorch
module pytorch/2.2.
- Go to https://www.mahti.csc.fi
- Select Jupyter for courses
- Reservation: sscc-fri-gpu (applicable during the school)
- Project: project_2006657
- Course module: sscc-2024-ai4spec
- Partition: gpusmall (default resource settings)
- Launch!