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equiv-dens Polythiophene
Polythiophene training snapshots, test sets, and MD trajectories (8/10/12-mer) for the equiv_dens_ml paper.
Contents
| Path | Description |
|---|---|
datasets/thiophene_* |
Train/test/init structure .npy files |
paper/trajectories/polythiophene_full_md/ |
Full MD trajectories (~3.6 GB) |
paper/trajectories/polythiophene_full_with_velocity/ |
Trajectories with velocities (~4.2 GB) |
paper/trajectories/polythiophene_1ps_mid/ |
1 ps mid snapshots (.xyz) |
Usage
./scripts/download_hf_datasets.sh --group polythiophene
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