Machine Learning Classical Interatomic Potentials for Molecular Dynamics from First-Principles Training Data

Journal Article · Thu Jan 03 00:00:00 EST 2019 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.8b09917· OSTI ID:1542944

Chan, Henry ^[1]; Narayanan, Badri ^[2]; Cherukara, Mathew J. ^[3]; Sen, Fatih G. ^[1]; Sasikumar, Kiran ^[1]; Gray, Stephen K. ^[1]; Chan, Maria K. Y. ^[1]; Sankaranarayanan, Subramanian K. R. S. ^[4]

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1. Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
2. Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Univ. of Louisville, KY (United States)
3. Argonne National Lab. (ANL), Argonne, IL (United States)
4. Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Univ. of Chicago, IL (United States). Inst. of Molecular Engineering

The ever-increasing power of modern supercomputers, along with the availability of highly scalable atomistic simulation codes, has begun to revolutionize predictive modeling of materials. In particular, molecular dynamics (MD) has led to breakthrough advances in diverse fields, including tribology, catalysis, sensing, and nanoparticle self-assembly. Additionally, recent integration of MD simulations with X-ray characterization has demonstrated promise in real-time 3-D characterization of materials on the atomic scale. The popularity of MD is driven by its applicability at disparate length/time scales, ranging from ab initio MD (hundreds of atoms and tens of picoseconds) to all-atom classical MD (millions of atoms over microseconds), and coarse-grained (CG) models (micrometers and tens of microseconds). Nevertheless, a substantial gap persists between AIMD, which is highly accurate but restricted to extremely small sizes, and those based on classical force fields (atomistic and CG) with limited accuracy but access to larger length/time scales. The accuracy and predictive power of classical MD simulations is dictated by the empirical force fields, and their capability to capture the relevant physics. Here, we discuss some of our recent work on the use of machine learning (ML) to combine the accuracy and flexibility of electronic structure calculations with the speed of classical potentials. Our ML framework attempts to bridge the significant gulf that exists between the handful of research groups that develop new interatomic potential models (often requiring several years of effort), and the increasingly large user community from academia and industry that applies these models. Our data-driven approach represents significant departure from the status quo and involves several steps including generation and manipulation of extensive training data sets through electronic structure calculations, defining novel potential functional forms, employing state-of-the-art ML algorithms to formulate highly optimized training procedures, and subsequently developing user-friendly workflow tools integrating these algorithms on high-performance computers (HPCs). In conclusion, our ML approach shows marked success in developing force fields for a wide range of materials from metals, oxides, nitrides, and heterointerfaces to two-dimensional (2D) materials.

• Research Organization: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Grant/Contract Number: AC02-05CH11231; AC02-06CH11357
• OSTI ID: 1542944
• Alternate ID(s): OSTI ID: 1510275
• Journal Information: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 12 Vol. 123; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE