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Predicting the highest phonon peak frequency of a crystal
Predict the frequency of the highest optical phonon peak of a crystal, in 1/cm, from its structure.
| 1 | { |
| 2 | "domain": "chemistry-materials", |
| 3 | "topics": [ |
| 4 | "materials-science" |
| 5 | ], |
| 6 | "type": "algorithm", |
| 7 | "benchmark": { |
| 8 | "task": "Predict the highest optical phonon peak frequency", |
| 9 | "metric": { |
| 10 | "name": "MAE (cm^-1)", |
| 11 | "better": "lower" |
| 12 | }, |
| 13 | "baseline": { |
| 14 | "name": "Best on the Matbench leaderboard (MegNet, kgcnn v2.1.0)", |
| 15 | "score": 28.7606 |
| 16 | } |
| 17 | }, |
| 18 | "source": { |
| 19 | "key": "matbench", |
| 20 | "name": "Matbench", |
| 21 | "url": "https://matbench.materialsproject.org/Leaderboards%20Per-Task/matbench_v0.1_matbench_phonons/", |
| 22 | "id": "matbench_phonons", |
| 23 | "curator": "Materials Project (Dunn et al.)", |
| 24 | "poser": "Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp and Anubhav Jain", |
| 25 | "status": "open; leaderboard last updated January 2024", |
| 26 | "as_of": "2026-10-20", |
| 27 | "catalog": "0521c19bbd38" |
| 28 | } |
| 29 | } |