Multi-objective optimization of interatomic potentials with application to MgO

Ragasa, Eugene Joseph; O'Brien, Chris John; Hennig, Richard G.; Foiles, Stephen M.; Phillpot, Simon R.

doi:10.1088/1361-651X/ab28d9

Title: Multi-objective optimization of interatomic potentials with application to MgO

Abstract

The parameterization of a functional form for an interatomic potential is treated as a problem in multi-objective optimization. An autonomous, machine-learning approach based on the identification of the Pareto hypersurface of errors in predicted properties allows the development of an ensemble of parameterizations with high materials fidelity and robustness. The efficacy of this approach is illustrated for the simple example of a Buckingham potential for MgO. This approach also provides a strong foundation for uncertainty quantification of potential parameterizations.

Authors:

^[1]; O'Brien, Chris John ^[2]; Hennig, Richard G. ^[1];

^[2]; Phillpot, Simon R. ^[1]

Univ. of Florida, Gainesville, FL (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Publication Date:: Tue Jun 11 00:00:00 EDT 2019

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1544803

Report Number(s):: SAND-2019-7845J
Journal ID: ISSN 0965-0393; 677239

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Modelling and Simulation in Materials Science and Engineering

Additional Journal Information:: Journal Volume: 27; Journal Issue: 7; Journal ID: ISSN 0965-0393

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 96 KNOWLEDGE MANAGEMENT AND PRESERVATION

Citation Formats


                    Ragasa, Eugene Joseph, O'Brien, Chris John, Hennig, Richard G., Foiles, Stephen M., and Phillpot, Simon R. Multi-objective optimization of interatomic potentials with application to MgO.  United States: N. p., 2019. 
Web.  doi:10.1088/1361-651X/ab28d9.

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                    Ragasa, Eugene Joseph, O'Brien, Chris John, Hennig, Richard G., Foiles, Stephen M., & Phillpot, Simon R. Multi-objective optimization of interatomic potentials with application to MgO.  United States.  https://doi.org/10.1088/1361-651X/ab28d9

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                    Ragasa, Eugene Joseph, O'Brien, Chris John, Hennig, Richard G., Foiles, Stephen M., and Phillpot, Simon R. Tue .  
"Multi-objective optimization of interatomic potentials with application to MgO".  United States.  https://doi.org/10.1088/1361-651X/ab28d9.  https://www.osti.gov/servlets/purl/1544803.

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@article{osti_1544803,

  title        = {Multi-objective optimization of interatomic potentials with application to MgO},

  author       = {Ragasa, Eugene Joseph and O'Brien, Chris John and Hennig, Richard G. and Foiles, Stephen M. and Phillpot, Simon R.},

  abstractNote = {The parameterization of a functional form for an interatomic potential is treated as a problem in multi-objective optimization. An autonomous, machine-learning approach based on the identification of the Pareto hypersurface of errors in predicted properties allows the development of an ensemble of parameterizations with high materials fidelity and robustness. The efficacy of this approach is illustrated for the simple example of a Buckingham potential for MgO. This approach also provides a strong foundation for uncertainty quantification of potential parameterizations.},

  doi          = {10.1088/1361-651X/ab28d9},

  journal      = {Modelling and Simulation in Materials Science and Engineering},

  number       = 7,

  volume       = 27,

  place        = {United States},

  year         = {Tue Jun 11 00:00:00 EDT 2019},

  month        = {Tue Jun 11 00:00:00 EDT 2019}

}

Copy to clipboard

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https://doi.org/10.1088/1361-651X/ab28d9

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Works referencing / citing this record:

Machine learning for interatomic potential models
journal, February 2020

Mueller, Tim; Hernandez, Alberto; Wang, Chuhong
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Title: Multi-objective optimization of interatomic potentials with application to MgO

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

MgO addimer diffusion on MgO(100): A comparison of ab initio and empirical models journal, September 2005

A Comparison of Weighting Methods in Power Plant Siting journal, October 1980

Remarks on Some Nonparametric Estimates of a Density Function journal, September 1956

The analytic hierarchy process—what it is and how it is used journal, January 1987

A closer look at drawbacks of minimizing weighted sums of objectives for Pareto set generation in multicriteria optimization problems journal, August 1997

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials journal, March 2015

A simple empirical N -body potential for transition metals journal, July 1984

Potential models for ionic oxides journal, February 1985

Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films journal, November 1990

Weighting Multiple Criteria journal, November 1965

Ab initiomolecular dynamics for liquid metals journal, January 1993

Empirical potential derivation for ionic materials journal, January 1996

Survey of multi-objective optimization methods for engineering journal, April 2004

Computer simulation of local order in condensed phases of silicon journal, April 1985

New empirical approach for the structure and energy of covalent systems journal, April 1988

Thermodynamical approach to the traveling salesman problem: An efficient simulation algorithm journal, January 1985

The embedded-atom method: a review of theory and applications journal, March 1993

Defectiveness of weighting method in multicriterion optimization of structures journal, November 1985

The classical equation of state of gaseous helium, neon and argon journal, October 1938

Fitting empirical potentials: Challenges and methodologies journal, December 2013

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Contributions of the embedded-atom method to materials science and engineering journal, May 2012

Tabu Search—Part I journal, August 1989

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals journal, June 1984

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Optimality and non-scalar-valued performance criteria journal, January 1963

Future paths for integer programming and links to artificial intelligence journal, January 1986

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal, April 2007

On Estimation of a Probability Density Function and Mode journal, September 1962

On Bayesian Methods for Seeking the Extremum book, January 1975

Tabu Search—Part II journal, February 1990

How to make a decision: The analytic hierarchy process journal, September 1990

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons journal, April 2010

Heuristics for Integer Programming Using Surrogate Constraints journal, January 1977

Rationale for mixing exact exchange with density functional approximations journal, December 1996

Optimization by Simulated Annealing journal, May 1983

A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons journal, January 2002

High-resolution X-ray luminescence extension imaging journal, February 2021

Computer Simulation Using Particles book, January 1988

Computer Simulation Using Particles book, January 1988

How to Make a Decision: The Analytic Hierarchy Process text, January 2009

Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons text, January 2009

Machine learning for interatomic potential models journal, February 2020

Generalized Gradient Approximation Made Simple
journal, October 1996

MgO addimer diffusion on MgO(100): A comparison of ab initio and empirical models
journal, September 2005

A Comparison of Weighting Methods in Power Plant Siting
journal, October 1980

Remarks on Some Nonparametric Estimates of a Density Function
journal, September 1956

The analytic hierarchy process—what it is and how it is used
journal, January 1987

A closer look at drawbacks of minimizing weighted sums of objectives for Pareto set generation in multicriteria optimization problems
journal, August 1997

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
journal, March 2015

A simple empirical N -body potential for transition metals
journal, July 1984

Potential models for ionic oxides
journal, February 1985

Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
journal, November 1990

Weighting Multiple Criteria
journal, November 1965

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Empirical potential derivation for ionic materials
journal, January 1996

Survey of multi-objective optimization methods for engineering
journal, April 2004

Computer simulation of local order in condensed phases of silicon
journal, April 1985

New empirical approach for the structure and energy of covalent systems
journal, April 1988

Thermodynamical approach to the traveling salesman problem: An efficient simulation algorithm
journal, January 1985

The embedded-atom method: a review of theory and applications
journal, March 1993

Defectiveness of weighting method in multicriterion optimization of structures
journal, November 1985

The classical equation of state of gaseous helium, neon and argon
journal, October 1938

Fitting empirical potentials: Challenges and methodologies
journal, December 2013

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Contributions of the embedded-atom method to materials science and engineering
journal, May 2012

Tabu Search—Part I
journal, August 1989

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Optimality and non-scalar-valued performance criteria
journal, January 1963

Future paths for integer programming and links to artificial intelligence
journal, January 1986

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
journal, April 2007

On Estimation of a Probability Density Function and Mode
journal, September 1962

On Bayesian Methods for Seeking the Extremum
book, January 1975

Tabu Search—Part II
journal, February 1990

How to make a decision: The analytic hierarchy process
journal, September 1990

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
journal, April 2010

Heuristics for Integer Programming Using Surrogate Constraints
journal, January 1977

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

Optimization by Simulated Annealing
journal, May 1983

A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
journal, January 2002

High-resolution X-ray luminescence extension imaging
journal, February 2021

Computer Simulation Using Particles
book, January 1988

Computer Simulation Using Particles
book, January 1988

How to Make a Decision: The Analytic Hierarchy Process
text, January 2009

Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
text, January 2009

Machine learning for interatomic potential models
journal, February 2020