# MoE tutorial data

Small labelled subsets for the MoE training and inference tutorial.

Files:

- `aspirin_train.xyz`: first 8 frames from `experiments/data/rmd17_aspirin_train.xyz`
- `aspirin_val.xyz`: first 4 frames from `experiments/data/rmd17_aspirin_val.xyz`
- `aspirin_test.xyz`: first 4 frames from `experiments/data/rmd17_aspirin_test.xyz`
- `3bpa_train.xyz`: first 8 frames from `experiments/data/3bpa_train_300K.xyz`
- `3bpa_val.xyz`: frames 0-3 from `experiments/data/3bpa_test_1200K.xyz`
- `3bpa_test.xyz`: frames 4-7 from `experiments/data/3bpa_test_1200K.xyz`

All files are extended XYZ files with energy and force labels.