Predicting DFT band gaps from crystal structure

Predict the PBE band gap of a crystal in eV from its structure, over 106,113 Materials Project entries.

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	1	+{
	2	+ "domain": "chemistry-materials",
	3	+ "topics": [
	4	+ "materials-science"
	5	+ ],
	6	+ "type": "algorithm",
	7	+ "benchmark": {
	8	+ "task": "Predict PBE band gap from crystal structure",
	9	+ "metric": {
	10	+ "name": "MAE (eV)",
	11	+ "better": "lower"
	12	+ },
	13	+ "baseline": {
	14	+ "name": "Best on the Matbench leaderboard (coGN)",
	15	+ "score": 0.1559
	16	+ }
	17	+ },
	18	+ "source": {
	19	+ "key": "matbench",
	20	+ "name": "Matbench",
	21	+ "url": "https://matbench.materialsproject.org/Leaderboards%20Per-Task/matbench_v0.1_matbench_mp_gap/",
	22	+ "id": "matbench_mp_gap",
	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	+}