Data-driven design of inorganic materials with the Automatic Flow Framework for Materials Discovery

Spinodal Superlattices of Topological Insulators

(2018) Demet Usanmaz et al.   CHEMISTRY OF MATERIALS

AFLOW-ML: A RESTful API for machine-learning predictions of materials properties

(2018) Eric Gossett et al.   COMPUTATIONAL MATERIALS SCIENCE

AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals

(2018) David Hicks et al.   Acta Crystallographica A-Foundation and Advances

Machine learning modeling of superconducting critical temperature

(2018) Valentin Stanev et al.   npj Computational Materials

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

(2018) Runhai Ouyang et al.   PHYSICAL REVIEW MATERIALS

High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity

(2017) Pinku Nath et al.   SCRIPTA MATERIALIA

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

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

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Accelerated discovery of new magnets in the Heusler alloy family

(2017) Stefano Sanvito et al.   Science Advances

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

(2017) Jose J. Plata et al.   npj Computational Materials

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

(2017) Cormac Toher et al.   PHYSICAL REVIEW MATERIALS

Modeling Off-Stoichiometry Materials with a High-Throughput Ab-Initio Approach

(2016) Kesong Yang et al.   CHEMISTRY OF MATERIALS

High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

(2016) Pinku Nath et al.   COMPUTATIONAL MATERIALS SCIENCE

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations

(2016) Zs. Rak et al.   JOURNAL OF APPLIED PHYSICS

Mixed-up metals make for stronger, tougher, stretchier alloys

(2016) XiaoZhi Lim   NATURE

Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off

(2016) Zhiming Li et al.   NATURE

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Colossal dielectric constant in high entropy oxides

(2016) David Bérardan et al.   Physica Status Solidi-Rapid Research Letters

First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides

(2016) Demet Usanmaz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

(2016) Fabian von Rohr et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Shaping metallic glasses by electromagnetic pulsing

(2016) Georg Kaltenboeck et al.   Nature Communications

Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases

(2016) Eric Perim et al.   Nature Communications

Quantifying the origin of metallic glass formation

(2016) W. L. Johnson et al.   Nature Communications

Room temperature lithium superionic conductivity in high entropy oxides

(2016) D. Bérardan et al.   Journal of Materials Chemistry A

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

(2016) Maarten de Jong et al.   Scientific Reports

High-Entropy Metal Diborides: A New Class of High-Entropy Materials and a New Type of Ultrahigh Temperature Ceramics

(2016) Joshua Gild et al.   Scientific Reports

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   ADVANCED FUNCTIONAL MATERIALS

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

(2015) Olexandr Isayev et al.   CHEMISTRY OF MATERIALS

The AFLOW standard for high-throughput materials science calculations

(2015) Camilo E. Calderon et al.   COMPUTATIONAL MATERIALS SCIENCE

The quest for new functionality

(2015) Aron Walsh   Nature Chemistry

Big Data of Materials Science: Critical Role of the Descriptor

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

Does the fracture toughness of bulk metallic glasses scatter?

(2015) Wen Chen et al.   SCRIPTA MATERIALIA

Entropy-stabilized oxides

(2015) Christina M. Rost et al.   Nature Communications

Accelerated exploration of multi-principal element alloys with solid solution phases

(2015) O.N. Senkov et al.   Nature Communications

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

(2015) Dávid Bajusz et al.   Journal of Cheminformatics

A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

(2014) Richard H. Taylor et al.   COMPUTATIONAL MATERIALS SCIENCE

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

(2014) Cormac Toher et al.   PHYSICAL REVIEW B

A fracture-resistant high-entropy alloy for cryogenic applications

(2014) B. Gludovatz et al.   SCIENCE

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

(2013) James E. Saal et al.   JOM

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

(2013) Anubhav Jain et al.   APL Materials

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

The Computational Materials Repository

(2012) David D. Landis et al.   COMPUTING IN SCIENCE & ENGINEERING

A search model for topological insulators with high-throughput robustness descriptors

(2012) Kesong Yang et al.   NATURE MATERIALS

Mechanical properties of Nb25Mo25Ta25W25 and V20Nb20Mo20Ta20W20 refractory high entropy alloys

(2011) O.N. Senkov et al.   INTERMETALLICS

Thermoplastic blow molding of metals

(2011) Jan Schroers et al.   Materials Today

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Refractory high-entropy alloys

(2010) O.N. Senkov et al.   INTERMETALLICS

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Processing of Bulk Metallic Glass

(2009) Jan Schroers   ADVANCED MATERIALS

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

(2009) Axel van de Walle   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Algorithm for generating derivative structures

(2008) Gus L. W. Hart et al.   PHYSICAL REVIEW B