Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases
文献类型：期刊论文
| 作者 | Zhu, Keming1; Zhang, Zhibin2 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2025 |
| 卷号 | 246页码:14 |
| 关键词 | Machine learning potential Tobermorite Density functional theory Molecular dynamics |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2024.113363 |
| 英文摘要 | 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. |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001318088300001 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.204/handle/2XEOYT63/39587]  |
| 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. |
入库方式： OAI收割
来源：计算技术研究所
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