Datasets › OQM9HK
OQM9HK
This is a large-scale dataset of quantum-mechanically calculated properties (DFT level) of crystalline materials for graph representation learning that contains approximately 900k entries (OQM9HK). This dataset is constructed on the basis of the Open Quantum Materials Database (OQMD) v1.5 containing more than one million entries, and is the successor to the OQMD v1.2 dataset containing approximately 600k entries (OQM6HK).
![[Histograms of materials properties]](https://www.researchgate.net/profile/Takenori-Yamamoto-2/publication/364167371/figure/fig1/AS:11431281088057369@1664971652840/Histograms-of-formation-energy-volume-deviation-band-gap-and-total-magnetization-in_W640.jpg){kind=link}
Benchmarks archive 2025-07-28
All 1 leaderboard whose dataset resolves to this page shown (sort by any header). "First row" is the archive's own first row at snapshot, in the archive's row order; nothing here re-ranks and metric direction is not asserted.
| First row (archive order) | Paper | Code | ||||
|---|---|---|---|---|---|---|
| Formation Energy | OQM9HK | CGNN Full Ensemble MAE 0.03433 | OQM9HK: A Large-Scale Graph Dataset for Machine Learning... | Tony-Y/cgnn | 4 | Compare |
Papers archive 2025-07-28
2 shown of 2 papers with a leaderboard row on this dataset's benchmarks, newest first. The archive's own "papers using this dataset" list was never published, so this is the benchmark-backed subset; the archive's count for this dataset is 2. The Syntology column is from Syntology's graph (read 2026-09-24), stated per sample; it is not part of any archive number.
| Date | Samples run Syntology | |||
|---|---|---|---|---|
| OQM9HK: A Large-Scale Graph Dataset for Machine Learning in Materials Science | 1 | 3 | 30 Sep 2022 | not harvested |
| SchNet: A continuous-filter convolutional neural network for modeling quantum interactions | 5 | 1 | 26 Jun 2017 | not harvested |
Dataset loaders archive 2025-07-28
No loader listed in the archive.
Tasks archive 2025-07-28
License archive 2025-07-28
Modalities archive 2025-07-28
No modality tagged.
Languages archive 2025-07-28
No language tagged.
Variants archive 2025-07-28
- OQM9HK
1 variant name, as the archive lists them.
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