Datasets from articles
- Schrodinger dataset = available here
- Deep learning and density functional theory (LDA, PBE, MGGA-Pittalis)
Use this script if you want to download via command line: cli_download_from_gdrive.sh
Use this link if you want to mount to your Google Drive (e.g. for Google Colab): Google drive link
- Big graphene dataset = available here
- QM9 test set evaluated with MP2 (133,885 molecules) = check back soon!
Reinforcement learning environments