Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium

A modified embedded atom method potential for interstitial oxygen in titanium

(2016) Pinchao Zhang et al.   COMPUTATIONAL MATERIALS SCIENCE

Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium

(2016) M. I. Mendelev et al.   JOURNAL OF CHEMICAL PHYSICS

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

First-principles interatomic potentials for ten elemental metals via compressed sensing

(2015) Atsuto Seko et al.   PHYSICAL REVIEW B

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

(2015) Won-Seok Ko et al.   PHYSICAL REVIEW B

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Adaptive machine learning framework to accelerateab initiomolecular dynamics

(2014) Venkatesh Botu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Sparse representation for a potential energy surface

(2014) Atsuto Seko et al.   PHYSICAL REVIEW B

Accuracy and transferability of Gaussian approximation potential models for tungsten

(2014) Wojciech J. Szlachta et al.   PHYSICAL REVIEW B

On representing chemical environments

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

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

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

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Nongnuch Artrith 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

Classical potential describes martensitic phase transformations between theα,β, andωtitanium phases

(2008) R. G. Hennig et al.   PHYSICAL REVIEW B