Dataset Viewer
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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 | 11.53 GB | 10,446,014 | PBE | sAlex dataset, version of the original Alexandria | 2024 | Alexandria |
| Omat24.traj | 17.29 GB | 11,275,719 | PBE | OMat24 dataset | 2024 | OMat24 |
| MatPES.traj | 533 MB | 434,257 | PBE | MatPES dataset | 2025 | MatPES |
| PBE.traj | 33.77 GB | 23,735,670 | PBE | Merge of MPtrj + sAlex + OMat24 + MatPES | 2025 | Merged PBE trajectory |
RPBE
| File Name | File Size | Image Size | Functional | Details | Year | Source |
|---|---|---|---|---|---|---|
| OC20.traj | 10.85 GB | 1,999,572 | RPBE | OC20 dataset (2M subset) | 2021 | Open Catalyst |
| OC22.traj | 46.41 GB | 8,222,872 | RPBE | OC22 dataset | 2023 | Open Catalyst |
| OC25.traj | 74.11 GB | 7,394,940 | RPBE | OC25 dataset (solid-liquid interfaces) | 2025 | Open Catalyst |
| RPBE.traj | 132.33 GB | 17,617,384 | RPBE | Merge of OC20 + OC22 + OC25 | 2025 | Merged RPBE trajectory |
r2SCAN
| File Name | File Size | Image Size | Functional | Details | Year | Source |
|---|---|---|---|---|---|---|
| MPr2SCAN.traj | 391 MB | 238,247 | r2SCAN | MP dataset with r2SCAN functional | 2025 | Materials Project |
| MatPESr2SCAN.traj | 451 MB | 387,592 | r2SCAN | MatPES dataset with r2SCAN functional | 2025 | MatPES |
| r2SCAN.traj | 863 MB | 625,839 | r2SCAN | Merge of MPr2SCAN + MatPESr2SCAN | 2025 | Merged r2SCAN trajectory |
Usage
from ase.io import Trajectory
traj = Trajectory("PBE/MPtrj.traj")
print(len(traj))
atoms = traj[0]
print(atoms.get_potential_energy(), atoms.get_forces())
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