changzhiai/dft_traj

Database (v2) 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. PBE 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.