DFT trajectories cleaned with obvious outlier energy and a force cutoff of 50 eV/Å, grouped by exchange-correlation functional.
Each folder contains the individual source datasets plus a merged trajectory of the whole folder
(PBE.traj, RPBE.traj, r2SCAN.traj). All files are ASE .traj format.
File Name
File Size
Image Size
Functional
Details
Year
Source
MPtrj.traj
3.49 GB
1,579,680
PBE
MPtrj dataset
2022
Materials Project
sAlex.traj… See the full description on the dataset page:
https://huggingface.co/datasets/changzhiai/dft_traj.
