Gaussian approximation potentials for body-centered-cubic transition metals

Machine learning for interatomic potential models

(2020) Tim Mueller et al.   JOURNAL OF CHEMICAL PHYSICS

Performance and Cost Assessment of Machine Learning Interatomic Potentials

(2020) Yunxing Zuo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interatomic potentials of W–V and W–Mo binary systems for point defects studies

(2020) Yangchun Chen et al.   JOURNAL OF NUCLEAR MATERIALS

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

(2020) Jonathan Vandermause et al.   npj Computational Materials

Universality of point defect structure in body-centered cubic metals

(2019) Pui-Wai Ma et al.   PHYSICAL REVIEW MATERIALS

Active learning of uniformly accurate interatomic potentials for materials simulation

(2019) Linfeng Zhang et al.   PHYSICAL REVIEW MATERIALS

Symmetry-broken self-interstitial defects in chromium, molybdenum, and tungsten

(2019) Pui-Wai Ma et al.   PHYSICAL REVIEW MATERIALS

Development of the interatomic potentials for W-Ta system

(2019) Yangchun Chen et al.   COMPUTATIONAL MATERIALS SCIENCE

Effect of stress on vacancy formation and migration in body-centered-cubic metals

(2019) Pui-Wai Ma et al.   Physical Review Materials

Machine Learning Interatomic Potentials as Emerging Tools for Materials Science

(2019) Volker L. Deringer et al.   ADVANCED MATERIALS

Melting curve of vanadium up to 470 GPa simulated by ab initio molecular dynamics

(2019) Tingting Zhang et al.   JOURNAL OF APPLIED PHYSICS

De novo exploration and self-guided learning of potential-energy surfaces

(2019) Noam Bernstein et al.   npj Computational Materials

Dynamical stability of radiation-induced C15 clusters in iron

(2019) J. Byggmästar et al.   JOURNAL OF NUCLEAR MATERIALS

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Data-Driven Learning of Total and Local Energies in Elemental Boron

(2018) Volker L. Deringer et al.   PHYSICAL REVIEW LETTERS

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Microstructures define melting of molybdenum at high pressures

(2017) Rostislav Hrubiak et al.   Nature Communications

Accurate force field for molybdenum by machine learning large materials data

(2017) Chi Chen et al.   PHYSICAL REVIEW MATERIALS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Angular-dependent interatomic potential for the Cu–Ta system and its application to structural stability of nano-crystalline alloys

(2015) G.P. Purja Pun et al.   ACTA MATERIALIA

Gaussian approximation potentials: A brief tutorial introduction

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

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

X-ray diffraction of molybdenum under shock compression to 450 GPa

(2015) Jue Wang et al.   PHYSICAL REVIEW B

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Materials R&D for a timely DEMO: Key findings and recommendations of the EU Roadmap Materials Assessment Group

(2014) Derek Stork et al.   FUSION ENGINEERING AND DESIGN

Many-body central force potentials for tungsten

(2014) G Bonny et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Interatomic potentials for modelling radiation defects and dislocations in tungsten

(2013) M-C Marinica et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nanostructured high-strength molybdenum alloys with unprecedented tensile ductility

(2013) G. Liu et al.   NATURE MATERIALS

Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations

(2013) R. Ravelo et al.   PHYSICAL REVIEW B

On representing chemical environments

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

Recent progress in research on tungsten materials for nuclear fusion applications in Europe

(2012) M. Rieth et al.   JOURNAL OF NUCLEAR MATERIALS

Polymorphism and melt in high-pressure tantalum

(2012) Justin B. Haskins et al.   PHYSICAL REVIEW B

Constraints on the phase diagram of molybdenum from first-principles free-energy calculations

(2012) C. Cazorla et al.   PHYSICAL REVIEW B

Ab initiobased empirical potential used to study the mechanical properties of molybdenum

(2012) Hyoungki Park et al.   PHYSICAL REVIEW B

Irradiation-Induced Formation of Nanocrystallites withC15Laves Phase Structure in bcc Iron

(2012) M.-C. Marinica et al.   PHYSICAL REVIEW LETTERS

Force-matched embedded-atom method potential for niobium

(2010) Michael R. Fellinger et al.   PHYSICAL REVIEW B

High Melting Points of Tantalum in a Laser-Heated Diamond Anvil Cell

(2010) Agnès Dewaele et al.   PHYSICAL REVIEW LETTERS

High-Pressure—High-Temperature Polymorphism in Ta: Resolving an Ongoing Experimental Controversy

(2010) L. Burakovsky et al.   PHYSICAL REVIEW LETTERS

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

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

Hugoniot temperatures and melting of tantalum under shock compression determined by optical pyrometry

(2009) Chengda Dai et al.   JOURNAL OF APPLIED PHYSICS

Assessment of the relation between ion beam mixing, electron–phonon coupling and damage production in Fe

(2009) C. Björkas et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Temperature in molybdenum at high shock pressure: Experiment and theory

(2008) Xiu-lu Zhang et al.   PHYSICA B-CONDENSED MATTER

Lattice dynamics of vanadium: Inelastic x-ray scattering measurements

(2008) Alexey Bosak et al.   PHYSICAL REVIEW B

Molybdenum at High Pressure and Temperature: Melting from Another Solid Phase

(2008) A. B. Belonoshko et al.   PHYSICAL REVIEW LETTERS