遇见数据集

Matbench Discovery - Model Predictions for Diatomics

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Figshare2025-02-18 更新2026-04-28 收录
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This dataset contains model predictions from various models evaluated on the Matbench Discovery benchmark for diatomic energy curves. Task description: Predict potential energy curves for diatomic molecules. For more information about the benchmark and models, visit: https://github.com/janosh/matbench-discovery.

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2025-02-18
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