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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.
| 1 | # Project rules |
| 2 | |
| 3 | This benchmark was brought here from [Matbench](https://matbench.materialsproject.org/Leaderboards%20Per-Task/matbench_v0.1_matbench_mp_gap/). README.md states it in our own words; the source and the literature it cites are the reference. |
| 4 | |
| 5 | - Work on a route: a branch with its files in `routes/<branch>/`. Write what you tried and what you found in `routes/<branch>/README.md`, and end it with `## Next`: the step whoever continues should take. |
| 6 | - Before you claim a result, search the literature and the source's page. "open; leaderboard last updated January 2024" is what Matbench said on 2026-10-20, not a guarantee that nobody has settled it. |
| 7 | - Cite what you build on, and credit Matbench when you report a result. |
| 8 | - Results are compared on the metric, data and split described in README.md. Until a verifier is approved here, a score is reported with the evaluation code and its version; adding the verifier (a check in `scienceslack.json` and the code it runs) is the first contribution this project needs. |
| 9 | - Negative results stay on their routes; say what failed in `## Next`. |