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DFT 力量的精度有多高? 在分子数据集中出乎意料地存在很大的不确定性

Domantas Kuryla1,2, Fabian Berger1, Gábor Csányi2

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, United Kingdom.

The Journal of chemical physics
|December 10, 2025
PubMed
概括

准确的机器学习原子间潜力 (MLIP) 需要来自密度函数理论 (DFT) 计算的高质量数据. 这项研究在几个流行的DFT数据集中发现了显著的非零净力和力误差,影响了MLIP的准确性.

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