Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases

doi:10.1016/j.commatsci.2024.113363

	Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases
	Zhu, Keming 1; Zhang, Zhibin 2
	2025
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	246 页码:14
摘要	Machine learning potentials (MLPs), with their combination of high efficiency and accuracy, are increasingly replacing ab initio simulations by directly predicting system energies and forces from atomic structures. However, the validation and application of these MLPs are often limited to small organic molecules. Our aim is to fill the gap in the development and validation of MLPs for Tobermorite 9, 11, and 14 & Aring; by establishing benchmarks that include evaluation metrics corresponding to scientific objectives. Furthermore, we outline the respective strengths and weaknesses of various advanced MLPs when applied to tobermorites and suggest some directions for improvement. This approach provides a pathway to developing dedicated MLPs for high efficiency molecular dynamics simulations at long time scales, suitable for cement-based materials in future studies.
关键词	Machine learning potential Tobermorite Density functional theory Molecular dynamics
DOI	10.1016/j.commatsci.2024.113363
收录类别	SCI
语种	英语
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:001318088300001
出版者	ELSEVIER
引用统计
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/39588
专题	中国科学院计算技术研究所期刊论文_英文
通讯作者	Zhu, Keming
作者单位	1.Tsinghua Univ, Sch Civil Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Comp Technol, Key Lab Network Data Sci & Technol, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Keming,Zhang, Zhibin. Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases[J]. COMPUTATIONAL MATERIALS SCIENCE,2025,246:14.
APA	Zhu, Keming,&Zhang, Zhibin.(2025).Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases.COMPUTATIONAL MATERIALS SCIENCE,246,14.
MLA	Zhu, Keming,et al."Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases".COMPUTATIONAL MATERIALS SCIENCE 246(2025):14.