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Updated: May 29, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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QeMFi:各种分子量子化学性质的多忠实数据集

Vivin Vinod1, Peter Zaspel2

  • 1School of Mathematics and Natural Sciences, University of Wuppertal, 42119, Wuppertal, Germany. vinod@uni-wuppertal.de.

Scientific data
|February 3, 2025
PubMed
概括

引入了一个新的量子化学多真实性 (QeMFi) 数据集,用于对机器学习 (ML) 模型进行基准测试. 这一数据集通过提供多种量子化学特性和计算时间来支持多忠实机器学习 (MFML) 研究.

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