Dataset Viewer
The dataset viewer is not available because its heuristics could not detect any supported data files. You can try uploading some data files, or configuring the data files location manually.
Database
DFT trajectories grouped by exchange-correlation functional. All files are ASE .traj
format. Each file is a single source database and you can directly use it to train your own
model.
Potentials trained on these databases with the IANN trainer are released at changzhiai/iann-foundation-models; see the documentation.
PBE
| File Name | File Size | Image Size | Functional | Details | Year | Source |
|---|---|---|---|---|---|---|
| MPtrj.traj | 3.50 GB | 1,579,091 | PBE | MPtrj dataset | 2022 | Materials Project |
| sAlex.traj | 12.49 GB | 10,423,284 | PBE | sAlex dataset, version of the original Alexandria | 2024 | Alexandria |
| Omat24.traj | 18.27 GB | 11,274,650 | PBE | OMat24 dataset | 2024 | OMat24 |
| MatPES.traj | 554 MB | 434,092 | PBE | MatPES dataset | 2025 | MatPES |
| OC22.traj | 47.27 GB | 8,199,197 | PBE | OC22 dataset | 2023 | Open Catalyst |
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 |
| OC25.traj | 74.86 GB | 7,370,461 | RPBE | OC25 dataset (solid-liquid interfaces) | 2025 | Open Catalyst |
r2SCAN
| File Name | File Size | Image Size | Functional | Details | Year | Source |
|---|---|---|---|---|---|---|
| MPr2SCAN.traj | 414 MB | 238,241 | r2SCAN | MP dataset with r2SCAN functional | 2025 | Materials Project |
| MatPESr2SCAN.traj | 472 MB | 387,306 | r2SCAN | MatPES dataset with r2SCAN functional | 2025 | MatPES |
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())
Note
Outlier structures were removed from each database (less than 1%).
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