Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields

Predicting the dynamic behavior of the mechanical properties of platinum with machine learning

(2020) James Chapman et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulation of mechanical properties of nanocrystalline platinum: Grain-size and temperature effects

(2019) Jiejie Li et al.   PHYSICS LETTERS A

General Atomic Neighborhood Fingerprint for Machine Learning-Based Methods

(2019) Rohit Batra et al.   Journal of Physical Chemistry C

Iterative-Learning Strategy for the Development of Application-Specific Atomistic Force Fields

(2019) Tran Doan Huan et al.   Journal of Physical Chemistry C

Grain boundary properties of elemental metals

(2019) Hui Zheng et al.   ACTA MATERIALIA

Machine learning models for the prediction of energy, forces, and stresses for Platinum

(2019) J. Chapman et al.   COMPUTATIONAL MATERIALS SCIENCE

Diffusion and adsorption of dimers on reconstructed Pt(1 1 0) surfaces: First principle and EAM studies

(2018) I. Matrane et al.   CHEMICAL PHYSICS

Polymer Genome: A Data-Powered Polymer Informatics Platform for Property Predictions

(2018) Chiho Kim et al.   Journal of Physical Chemistry C

Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures

(2018) Jianli Cheng et al.   COMPUTATIONAL MATERIALS SCIENCE

Interatomic Potentials Transferability for Molecular Simulations: A Comparative Study for Platinum, Gold and Silver

(2018) Seyed Moein Rassoulinejad-Mousavi et al.   Scientific Reports

A comprehensive computational study of adatom diffusion on the aluminum (1 0 0) surface

(2018) J. Chapman et al.   COMPUTATIONAL MATERIALS SCIENCE

Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond

(2017) Arun Mannodi-Kanakkithodi et al.   Materials Today

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

A review on atomistic simulation of grain boundary behaviors in face-centered cubic metals

(2016) Liang Zhang et al.   COMPUTATIONAL MATERIALS SCIENCE

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

(2016) Arun Mannodi-Kanakkithodi et al.   Scientific Reports

Atomsk: A tool for manipulating and converting atomic data files

(2015) Pierre Hirel   COMPUTER PHYSICS COMMUNICATIONS

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Learning scheme to predict atomic forces and accelerate materials simulations

(2015) V. Botu et al.   PHYSICAL REVIEW B

Accelerated materials property predictions and design using motif-based fingerprints

(2015) Tran Doan Huan et al.   PHYSICAL REVIEW B

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation

(2015) Yasushi Shibuta et al.   Scientific Reports

Adaptive machine learning framework to accelerateab initiomolecular dynamics

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

The core structure of dislocations and their relationship to the material γ-surface

(2014) A. Hunter et al.   JOURNAL OF APPLIED PHYSICS

Accuracy and transferability of Gaussian approximation potential models for tungsten

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

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

(2011) M.A. Tschopp et al.   SCRIPTA MATERIALIA

Extracting dislocations and non-dislocation crystal defects from atomistic simulation data

(2010) Alexander Stukowski et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

A universal scaling of planar fault energy barriers in face-centered cubic metals

(2010) Z.H. Jin et al.   SCRIPTA MATERIALIA

Diffusion of platinum adatoms and dimers on Pt(111) surface by molecular-dynamics simulation

(2009) Nicolas Panagiotides et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

Nanoscale simulations of Bauschinger effects on a nickel nanowire

(2008) A.R. Setoodeh et al.   MATERIALS LETTERS