Machine-learning the configurational energy of multicomponent crystalline solids

First-Principles Statistical Mechanics of Multicomponent Crystals

(2018) A. Van der Ven et al.   Annual Review of Materials Research

First-Principles Study of Spinel MgTiS2 as a Cathode Material

(2018) Sanjeev Krishna Kolli et al.   CHEMISTRY OF MATERIALS

Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm

(2018) Nongnuch Artrith et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

(2017) Luca M. Ghiringhelli et al.   npj Computational Materials

On the early stages of precipitation in dilute Mg–Nd alloys

(2016) Anirudh Raju Natarajan et al.   ACTA MATERIALIA

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Rational Design of Pt3Ni Surface Structures for the Oxygen Reduction Reaction

(2015) Liang Cao et al.   Journal of Physical Chemistry C

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles

(2014) John C. Thomas et al.   PHYSICAL REVIEW B

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Cluster expansion made easy with Bayesian compressive sensing

(2013) Lance J. Nelson et al.   PHYSICAL REVIEW B

Thermodynamics of the Zr-O system from first-principles calculations

(2013) B. Puchala et al.   PHYSICAL REVIEW B

Understanding Li Diffusion in Li-Intercalation Compounds

(2012) Anton Van der Ven et al.   ACCOUNTS OF CHEMICAL RESEARCH

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Ab initiodetermination of structure-property relationships in alloy nanoparticles

(2012) Tim Mueller   PHYSICAL REVIEW B

First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys

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

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

First-principles study of competing mechanisms of nondilute Li diffusion in spinel LixTiS2

(2011) Jishnu Bhattacharya et al.   PHYSICAL REVIEW B

Cluster expansion and the configurational theory of alloys

(2010) J. M. Sanchez   PHYSICAL REVIEW B

Atomic transport in ordered compounds mediated by local disorder: Diffusion inB2-NixAl1−x

(2010) Qingchuan Xu et al.   PHYSICAL REVIEW B

Structural Order-Disorder Transitions and Phonon Conductivity of Partially Filled Skutterudites

(2010) Hyoungchul Kim 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

Linking the electronic structure of solids to their thermodynamic and kinetic properties

(2009) A. Van der Ven et al.   MATHEMATICS AND COMPUTERS IN SIMULATION

Bayesian approach to cluster expansions

(2009) Tim Mueller et al.   PHYSICAL REVIEW B

Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculations

(2009) Atsuto Seko et al.   PHYSICAL REVIEW B

Vacancy mediated substitutional diffusion in binary crystalline solids

(2009) Anton Van der Ven et al.   PROGRESS IN MATERIALS SCIENCE

First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods

(2008) G. Ghosh et al.   ACTA MATERIALIA

Ab initioprediction of ordered ground-state structures inZrO2-Y2O3

(2008) A. Predith et al.   PHYSICAL REVIEW B

Nondilute diffusion from first principles: Li diffusion inLixTiS2

(2008) Anton Van der Ven et al.   PHYSICAL REVIEW B