作者
Tran Doan Huan, Rohit Batra, James Chapman, Sridevi Krishnan, Lihua Chen, Rampi Ramprasad
发表日期
2017/9/18
期刊
NPJ Computational Materials
卷号
3
期号
1
页码范围
37
出版商
Nature Publishing Group UK
简介
Emerging machine learning (ML)-based approaches provide powerful and novel tools to study a variety of physical and chemical problems. In this contribution, we outline a universal strategy to create ML-based atomistic force fields, which can be used to perform high-fidelity molecular dynamics simulations. This scheme involves (1) preparing a big reference dataset of atomic environments and forces with sufficiently low noise, e.g., using density functional theory or higher-level methods, (2) utilizing a generalizable class of structural fingerprints for representing atomic environments, (3) optimally selecting diverse and non-redundant training datasets from the reference data, and (4) proposing various learning approaches to predict atomic forces directly (and rapidly) from atomic configurations. From the atomistic forces, accurate potential energies can then be obtained by appropriate integration along a reaction …
引用总数
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