New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

TE Design Lab: A virtual laboratory for thermoelectric material design

(2016) Prashun Gorai et al.   COMPUTATIONAL MATERIALS SCIENCE

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles

(2015) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

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

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

Mining for elastic constants of intermetallics from the charge density landscape

(2015) Chang Sun Kong et al.   PHYSICA B-CONDENSED MATTER

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

(2015) Anubhav Jain et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

(2015) Atsuto Seko et al.   PHYSICAL REVIEW LETTERS

Big Data of Materials Science: Critical Role of the Descriptor

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

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study

(2014) Jesús Carrete et al.   ADVANCED FUNCTIONAL MATERIALS

Dissolving the Periodic Table in Cubic Zirconia: Data Mining to Discover Chemical Trends

(2014) Bryce Meredig et al.   CHEMISTRY OF MATERIALS

A computational investigation of the hydrogenation of imines catalyzed by rhodium thiolate complexes

(2014) Honghong Zhang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Searching for “LiCrIIPO4”

(2014) E. Mosymow et al.   JOURNAL OF SOLID STATE CHEMISTRY

Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure

(2014) I E Castelli et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Data-mined similarity function between material compositions

(2014) Lusann Yang et al.   PHYSICAL REVIEW B

Proposed definition of crystal substructure and substructural similarity

(2014) Lusann Yang et al.   PHYSICAL REVIEW B

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

Lithium Copper(I) Orthophosphates Li3-xCuxPO4: Synthesis, Crystal Structures, and Electrochemical Properties

(2014) Katharina Snyder et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Informatics-aided bandgap engineering for solar materials

(2013) Partha Dey et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2013) James E. Saal et al.   JOM

Unravelling the materials genome: Symmetry relationships in alloy properties

(2013) Isaac Toda-Caraballo et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

“Property Phase Diagrams” for Compound Semiconductors through Data Mining

(2013) Srikant Srinivasan et al.   Materials

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

A new LiCoPO4 polymorph via low temperature synthesis

(2013) Carsten Jähne et al.   Journal of Materials Chemistry A

An efficient rule-based screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks

(2013) Randy Jalem et al.   Journal of Materials Chemistry A

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

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

The Computational Materials Repository

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

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

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

On the possibility of p-type SnO2

(2012) David O. Scanlon et al.   JOURNAL OF MATERIALS CHEMISTRY

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates

(2012) Hailong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Computational Investigation of Li9M3(P2O7)3(PO4)2(M = V, Mo) as Cathodes for Li Ion Batteries

(2012) Anubhav Jain et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

(2012) Kesong Yang et al.   NATURE MATERIALS

Rational design of binary halide scintillators via data mining

(2012) Chang Sun Kong et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT

Semiconducting transition-metal oxides based ond5cations: Theory for MnO and Fe2O3

(2012) Haowei Peng et al.   PHYSICAL REVIEW B

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

(2011) Jens S. Hummelshøj et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Structural and Dielectric Properties of SnTiO3, a Putative Ferroelectric

(2011) Thomas Fix et al.   CRYSTAL GROWTH & DESIGN

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

(2011) Geoffroy Hautier et al.   JOURNAL OF MATERIALS CHEMISTRY

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Classification of Oxide Compounds through Data-Mining Density of States Spectra

(2011) Scott R. Broderick et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Limits to doping in oxides

(2011) J. Robertson et al.   PHYSICAL REVIEW B

Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4and Ag3VO4as a case study

(2011) Giancarlo Trimarchi et al.   PHYSICAL REVIEW B

Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning

(2011) P. V. Balachandran et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

(2010) Shyue Ping Ong et al.   ELECTROCHEMISTRY COMMUNICATIONS

Layered monodiphosphate Li9V3(P2O7)3(PO4)2: A novel cathode material for lithium-ion batteries

(2010) Quan Kuang et al.   ELECTROCHIMICA ACTA

ChemSpider: An Online Chemical Information Resource

(2010) Harry E. Pence et al.   JOURNAL OF CHEMICAL EDUCATION

Frequency distribution and selection of space groups in inorganic crystal chemistry

(2010) V. S. Urusov et al.   JOURNAL OF STRUCTURAL CHEMISTRY

On symmetry classes of crystal structures

(2009) Hans Burzlaff et al.   ACTA CRYSTALLOGRAPHICA SECTION A

How to quantify energy landscapes of solids

(2009) Artem R. Oganov et al.   JOURNAL OF CHEMICAL PHYSICS

Distilling Free-Form Natural Laws from Experimental Data

(2009) Michael Schmidt et al.   SCIENCE

Inorganic structures in space groupP3m1; coordinate analysis and systematic prediction of new ferroelectrics

(2008) S. C. Abrahams   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Revisiting Hume-Rothery’s Rules with artificial neural networks

(2008) Y.M. Zhang et al.   ACTA MATERIALIA

FactSage thermochemical software and databases — recent developments

(2008) C.W. Bale et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

(2008) C. Ortiz et al.   COMPUTATIONAL MATERIALS SCIENCE

Design of Electroceramic Materials Using Artificial Neural Networks and Multiobjective Evolutionary Algorithms

(2008) D. J. Scott et al.   Journal of Chemical Information and Modeling

Analyzing Sparse Data for Nitride Spinels Using Data Mining, Neural Networks, and Multiobjective Genetic Algorithms

(2008) Frank Pettersson et al.   MATERIALS AND MANUFACTURING PROCESSES