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Updated: Jan 10, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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作为一种轻量级的通用原子间潜能,用于先进材料建模的PET-MAD.

Arslan Mazitov1, Filippo Bigi2, Matthias Kellner2

  • 1Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland. arslan.mazitov@epfl.ch.

Nature communications
|November 27, 2025
PubMed
概括

我们开发了PET-MAD,一种机器学习的原子间潜力,用于原子规模的模拟. 它准确地模拟了各种材料,包括无机固体,有机材料和分子,为传统方法提供了具有成本效益的替代方案.

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