Interatomic Potential Model Development: Finite-Temperature Dynamics Machine Learning
Developing an accurate interatomic potential model is a prerequisite for achieving reliable results from classical molecular dynamics (CMD) simulations; however, most of the potentials are biased as specific simulation purposes or conditions are considered in the parameterization. Here, for developing an unbiased potential, a finite-temperature dynamics machine learning (FTD-ML) approach is proposed, and its processes and feasibility are demonstrated using the Buckingham potential model and aluminum (Al) as an example. Compared with conventional machine learning approaches, FTD-ML exhibits three distinguished features: 1) FTD-ML intrinsically incorporates more extensive configurational and conditional space for enhancing the transferability of developed potentials; 2) FTD-ML employs various properties calculated directly from CMD, for ML model training and prediction validation against experimental data instead of first-principles data; 3) FTD-ML is much more computationally cost effective than first-principles simulations, especially when the system size increases over 103 atoms as employed in this research for ensuring reliable training data. The Al Buckingham potential developed by the FTD-ML approach exhibits good performance for general simulation purposes. Thus, the FTD-ML approach is expected to contribute to a fast development of interatomic potential model suitable for various simulation purposes and conditions, without limitation of model type, while maintaining experimental-level accuracy.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- National Science Foundation (NSF); USDOE
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1659562
- Journal Information:
- Advanced Theory and Simulations, Journal Name: Advanced Theory and Simulations Journal Issue: 2 Vol. 3; ISSN 2513-0390
- Publisher:
- WileyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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