Constructing high-dimensional neural network potentials: A tutorial review

Next generation interatomic potentials for condensed systems

(2014) Christopher Michael Handley et al.   EUROPEAN PHYSICAL JOURNAL B

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Role of Physisorption States in Molecular Scattering: A Semilocal Density-Functional Theory Study onO2/Ag(111)

(2014) I. Goikoetxea et al.   PHYSICAL REVIEW LETTERS

Neural networks for local structure detection in polymorphic systems

(2013) Philipp Geiger et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

(2013) Tobias Morawietz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations

(2013) Gabriele C. Sosso et al.   Journal of Physical Chemistry Letters

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks

(2013) TianHui Liu et al.   Science China-Chemistry

A Full-Dimensional Neural Network Potential-Energy Surface for Water Clusters up to the Hexamer

(2013) Tobias Morawietz et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

(2012) Tobias Morawietz et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

(2012) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

Non-adiabatic effects during the dissociative adsorption of O2at Ag(111)? A first-principles divide and conquer study

(2012) Itziar Goikoetxea et al.   NEW JOURNAL OF PHYSICS

Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials

(2012) G. C. Sosso et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Neural network potentials for metals and oxides - First applications to copper clusters at zinc oxide

(2012) Nongnuch Artrith et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Thermal transport in phase-change materials from atomistic simulations

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Neural network interatomic potential for the phase change material GeTe

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure

(2012) Hagai Eshet et al.   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

(2012) Matthew J. L. Mills et al.   THEORETICAL CHEMISTRY ACCOUNTS

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Nucleation mechanism for the direct graphite-to-diamond phase transition

(2011) Rustam Z. Khaliullin et al.   NATURE MATERIALS

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

(2011) Joel M. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initioquality neural-network potential for sodium

(2010) Hagai Eshet et al.   PHYSICAL REVIEW B

Graphite-diamond phase coexistence study employing a neural-network mapping of theab initiopotential energy surface

(2010) Rustam Z. Khaliullin et al.   PHYSICAL REVIEW B

Signatures of nonadiabaticO2dissociation at Al(111): First-principles fewest-switches study

(2010) Christian Carbogno et al.   PHYSICAL REVIEW B

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

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Fitting sparse multidimensional data with low-dimensional terms

(2009) Sergei Manzhos et al.   COMPUTER PHYSICS COMMUNICATIONS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting

(2009) Hung M. Le et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

(2009) A. Pukrittayakamee et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

A model for the dissociative adsorption of N2O on Cu(100) using a continuous potential energy surface

(2009) Sergei Manzhos et al.   SURFACE SCIENCE

Cis→trans, trans→cis isomerizations and N–O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed-forward neural network fitting

(2008) Hung M. Le et al.   JOURNAL OF CHEMICAL PHYSICS

Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface

(2008) Sergei Manzhos et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

(2008) Michael G. Darley et al.   Journal of Chemical Theory and Computation

Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(111) interface

(2008) Diogo A.R.S. Latino et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Silicon potentials investigated using density functional theory fitted neural networks

(2008) E Sanville et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations

(2008) Jörg Behler et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface

(2008) Jörg Behler et al.   PHYSICAL REVIEW B

Fingerprints for Spin-Selection Rules in the Interaction Dynamics ofO2at Al(111)

(2008) Christian Carbogno et al.   PHYSICAL REVIEW LETTERS

Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS