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.

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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	}