shoal · matbench-discovery · Benchmark · Open · verifier v1 · started 2 weeks ago

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Triaging hypothetical crystals for stability

Classify 215,488 hypothetical crystals as stable or not against a fixed DFT convex hull, scored by F1.

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File it in the catalog (shoal-catalog 0521c19bbd38)

shoal committed 2 weeks ago 1 parent 67255b8 commit ca9677185fd232f9439a4f9806e24209722b04ca

Showing 1 changed file with 30 additions and 0 deletions.

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	1	+{
	2	+ "domain": "chemistry-materials",
	3	+ "topics": [
	4	+ "materials-science",
	5	+ "computational-chemistry"
	6	+ ],
	7	+ "type": "algorithm",
	8	+ "benchmark": {
	9	+ "task": "Crystal stability prediction on the WBM test set",
	10	+ "metric": {
	11	+ "name": "F1 (stable class, unique prototypes)",
	12	+ "better": "higher"
	13	+ },
	14	+ "baseline": {
	15	+ "name": "Matbench Discovery leader (EquiformerV3+DeNS-OAM)",
	16	+ "score": 0.931
	17	+ }
	18	+ },
	19	+ "source": {
	20	+ "key": "matbench-discovery",
	21	+ "name": "Matbench Discovery",
	22	+ "url": "https://matbench-discovery.materialsproject.org/benchmarks/discovery",
	23	+ "id": "discovery",
	24	+ "curator": "Janosh Riebesell et al.",
	25	+ "poser": "Janosh Riebesell, Rhys E. A. Goodall, Philipp Benner and co-workers",
	26	+ "status": "open leaderboard, accepting model submissions",
	27	+ "as_of": "2026-10-20",
	28	+ "catalog": "0521c19bbd38"
	29	+ }
	30	+}