Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

(2015) Olexandr Isayev et al.   CHEMISTRY OF MATERIALS

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

(2015) Cory M. Simon et al.   CHEMISTRY OF MATERIALS

Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals

(2015) Bharat Medasani et al.   COMPUTATIONAL MATERIALS SCIENCE

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

(2015) Hong Ding et al.   COMPUTER PHYSICS COMMUNICATIONS

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Structure classification and melting temperature prediction in octet AB solids via machine learning

(2015) G. Pilania et al.   PHYSICAL REVIEW B

Ferritic Alloys with Extreme Creep Resistance via Coherent Hierarchical Precipitates

(2015) Gian Song et al.   Scientific Reports

Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

(2015) G. Pilania et al.   Scientific Reports

Self diffusion anomaly in ferromagnetic metals: A density-functional-theory investigation of magnetically ordered and disordered Fe and Co

(2014) Hong Ding et al.   ACTA MATERIALIA

Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures

(2014) Thomas Angsten et al.   NEW JOURNAL OF PHYSICS

Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids

(2014) Atsuto Seko et al.   PHYSICAL REVIEW B

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Information-Theoretic Approach for the Discovery of Design Rules for Crystal Chemistry

(2012) Chang Sun Kong et al.   Journal of Chemical Information and Modeling

A hybrid computational–experimental approach for automated crystal structure solution

(2012) Bryce Meredig et al.   NATURE MATERIALS

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

Ab-initio based modeling of diffusion in dilute bcc Fe–Ni and Fe–Cr alloys and implications for radiation induced segregation

(2011) S. Choudhury et al.   JOURNAL OF NUCLEAR MATERIALS

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Characterization of nanoscale NiAl-type precipitates in a ferritic steel by electron microscopy and atom probe tomography

(2010) Z.K. Teng et al.   SCRIPTA MATERIALIA