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Title: Multiobjective genetic training and uncertainty quantification of reactive force fields

Journal Article · · npj Computational Materials

Not Available

Sponsoring Organization:
USDOE
OSTI ID:
1461924
Journal Information:
npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 4; ISSN 2057-3960
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United Kingdom
Language:
English

References (39)

User applications driven by the community contribution framework MPContribs in the Materials Project: MPCONTRIBS-DRIVEN USER APPLICATIONS journal October 2015
A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations journal January 2008
An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations journal July 2015
De novo composite design based on machine learning algorithm journal January 2018
Pegasus, a workflow management system for science automation journal May 2015
Uncertainty quantification in simulation science journal September 2006
A scalable parallel genetic algorithm for the Generalized Assignment Problem journal July 2015
A reactive force field (ReaxFF) for zinc oxide journal March 2008
Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field journal July 2015
Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations journal April 2016
ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS 2 ) journal January 2017
Computational Synthesis of MoS 2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO 3 Surfaces journal July 2017
General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide journal March 2014
Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES). Part 1: ReaxFF Models for Cyclotrimethylene Trinitramine (RDX) and 1,1-Diamino-2,2-dinitroethene (FOX-7) journal January 2015
ReaxFF:  A Reactive Force Field for Hydrocarbons journal October 2001
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation journal February 2008
Hydrogen-on-Demand Using Metallic Alloy Nanoparticles in Water journal June 2014
Rational design of all organic polymer dielectrics journal September 2014
The ReaxFF reactive force-field: development, applications and future directions journal March 2016
Machine learning in materials informatics: recent applications and prospects journal December 2017
Single-layer MoS 2 formation by sulfidation of molybdenum oxides in different oxidation states on Au(111) journal January 2017
Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation journal January 1994
A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations journal May 2014
Wafer-scale monolayer MoS 2 grown by chemical vapor deposition using a reaction of MoO 3 and H 2 S journal April 2016
Large-area MoS 2 grown using H 2 S as the sulphur source journal November 2015
Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods journal March 2015
Unified Approach for Molecular Dynamics and Density-Functional Theory journal November 1985
Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX journal August 2003
Bayesian Ensemble Approach to Error Estimation of Interatomic Potentials journal October 2004
Bayesian Error Estimation in Density-Functional Theory journal November 2005
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients journal October 1992
A fast and elitist multiobjective genetic algorithm: NSGA-II journal April 2002
Quantum Molecular Dynamics in the Post-Petaflops Era journal November 2015
Metascalable Quantum Molecular Dynamics Simulations of Hydrogen-on-Demand
  • Nomura, Ken-Ichi; Kalia, Rajiv K.; Nakano, Aiichiro
  • SC14: International Conference for High Performance Computing, Networking, Storage and Analysis https://doi.org/10.1109/SC.2014.59
conference November 2014
Assessing the reliability of calculated catalytic ammonia synthesis rates journal July 2014
Density functional theory is straying from the path toward the exact functional journal January 2017
Uncertainty Quantification in MD Simulations. Part II: Bayesian Inference of Force-Field Parameters journal January 2012
Divide-Conquer-Recombine: An Algorithmic Pathway toward Metascalability
  • Nakano, Aiichiro; Kunaseth, Manaschai; Ohmura, Satoshi
  • Proceedings of the 20 Years of Beowulf Workshop on Honor of Thomas Sterling's 65th Birthday - Beowulf '14 https://doi.org/10.1145/2737909.2737911
conference January 2015
Muiltiobjective Optimization Using Nondominated Sorting in Genetic Algorithms journal September 1994