Datasets
A collection of datasets used for training machine learning models for materials discovery.
| Name | Structures | Materials | Created ↑ | Open | Static | License | Method | API | Links |
|---|---|---|---|---|---|---|---|---|---|
| MDR-MP PBE ω_q | 8.51k | n/a | Jan 8, 2026 | CC-BY-4.0 | n/a | ||||
| COSMOSDataset | 243M | n/a | Oct 21, 2025 | CC-BY-4.0 | "DFT" | ||||
| MatPES PBE | 435k | n/a | Mar 6, 2025 | MIT | "DFT" | ||||
| MatPES r2SCAN | 388k | n/a | Mar 6, 2025 | MIT | "DFT" | ||||
| OpenLAM | 163M | n/a | Feb 17, 2025 | CC-BY-4.0 | "DFT" | ||||
| MDR Phonon PBE | 9.96k | n/a | Dec 21, 2024 | CC-BY-4.0 | "DFT" | ||||
| OMat24 | 101M | 3.23M | Oct 16, 2024 | CC-BY-4.0 | "DFT" | ||||
| sAlex | 10.4M | 3.23M | Oct 16, 2024 | CC-BY-4.0 | "DFT" | ||||
| sAlex Validation | 553k | 171k | Oct 16, 2024 | CC-BY-4.0 | "DFT" | ||||
| MatterSim | 17.0M | n/a | May 8, 2024 | unreleased | "DFT" | ||||
| GNoME | 89.0M | 6.00M | Nov 29, 2023 | CC-BY-NC-4.0 | "DFT" | ||||
| MPtrj | 1.58M | 146k | Jul 19, 2023 | MIT | "DFT" | ||||
| Alex | 30.5M | 3.10M | Apr 22, 2023 | CC-BY-4.0 | "DFT" | ||||
| MP 2022 | 155k | n/a | Oct 28, 2022 | CC-BY-4.0 | "DFT" | ||||
| MPF | 188k | 62.8k | Mar 5, 2022 | CC-BY-4.0 | "DFT" | ||||
| WBM | 257k | 215k | Jan 1, 2021 | CC-BY-4.0 | "DFT" | ||||
| OC20 | 134M | n/a | Oct 1, 2020 | CC-BY-4.0 | "DFT" | ||||
| MP Graphs | 133k | n/a | Jun 6, 2019 | MIT | "DFT" | ||||
| NOMAD | 19.1M | 4.34M | Jun 1, 2019 | CC-BY-4.0 | DFT, ML, GW, DMFT, MD | ||||
| OQMD | 1.23M | 1.23M | Apr 3, 2014 | CC-BY-4.0 | "DFT" | ||||
| AFLOW | 3.53M | 3.53M | Jun 1, 2012 | CC-BY-4.0 | "DFT" |
See incorrect data or a dataset that's missing from this list? Suggest an edit to datasets.yml