Datasets
A collection of datasets used for training machine learning models for materials discovery.
| Name | Structures | Materials | Created ↑ | Open | Static | License | Method | API | Links |
|---|---|---|---|---|---|---|---|---|---|
| ELEMENTA | 211M | 9.78M | 2026-07-27 | CC-BY-NC-4.0 | "DFT" | ||||
| MDR-MP PBE ω_q | 8.51k | n/a | 2026-01-08 | CC-BY-4.0 | n/a | ||||
| COSMOSDataset | 243M | n/a | 2025-10-21 | CC-BY-4.0 | "DFT" | ||||
| MatPES PBE | 435k | n/a | 2025-03-06 | MIT | "DFT" | ||||
| MatPES r2SCAN | 388k | n/a | 2025-03-06 | MIT | "DFT" | ||||
| OpenLAM | 163M | n/a | 2025-02-17 | CC-BY-4.0 | "DFT" | ||||
| MDR Phonon PBE | 9.96k | n/a | 2024-12-21 | CC-BY-4.0 | "DFT" | ||||
| OMat24 | 101M | 3.23M | 2024-10-16 | CC-BY-4.0 | "DFT" | ||||
| sAlex | 10.4M | 3.23M | 2024-10-16 | CC-BY-4.0 | "DFT" | ||||
| sAlex Validation | 553k | 171k | 2024-10-16 | CC-BY-4.0 | "DFT" | ||||
| MatterSim | 17.0M | n/a | 2024-05-08 | unreleased | "DFT" | ||||
| GNoME | 89.0M | 6.00M | 2023-11-29 | CC-BY-NC-4.0 | "DFT" | ||||
| MPtrj | 1.58M | 146k | 2023-07-19 | MIT | "DFT" | ||||
| Alex | 30.5M | 3.10M | 2023-04-22 | CC-BY-4.0 | "DFT" | ||||
| MP 2022 | 155k | n/a | 2022-10-28 | CC-BY-4.0 | "DFT" | ||||
| MPF | 188k | 62.8k | 2022-03-05 | CC-BY-4.0 | "DFT" | ||||
| WBM | 257k | 215k | 2021-01-01 | CC-BY-4.0 | "DFT" | ||||
| OC20 | 134M | n/a | 2020-10-01 | CC-BY-4.0 | "DFT" | ||||
| MP Graphs | 133k | n/a | 2019-06-06 | MIT | "DFT" | ||||
| NOMAD | 19.1M | 4.34M | 2019-06-01 | CC-BY-4.0 | DFT, ML, GW, DMFT, MD | ||||
| OQMD | 1.23M | 1.23M | 2014-04-03 | CC-BY-4.0 | "DFT" | ||||
| AFLOW | 3.53M | 3.53M | 2012-06-01 | CC-BY-4.0 | "DFT" |
See incorrect data or a dataset that's missing from this list? Suggest an edit to datasets.yml