Related references
Note: Only part of the references are listed.TE Design Lab: A virtual laboratory for thermoelectric material design
Prashun Gorai et al.
COMPUTATIONAL MATERIALS SCIENCE (2016)
AiiDA: automated interactive infrastructure and database for computational science
Giovanni Pizzi et al.
COMPUTATIONAL MATERIALS SCIENCE (2016)
The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles
Shyue Ping Ong et al.
COMPUTATIONAL MATERIALS SCIENCE (2015)
FireWorks: a dynamic workflow system designed for high-throughput applications
Anubhav Jain et al.
CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE (2015)
Mining for elastic constants of intermetallics from the charge density landscape
Chang Sun Kong et al.
PHYSICA B-CONDENSED MATTER (2015)
Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study
Anubhav Jain et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization
Atsuto Seko et al.
PHYSICAL REVIEW LETTERS (2015)
Big Data of Materials Science: Critical Role of the Descriptor
Luca M. Ghiringhelli et al.
PHYSICAL REVIEW LETTERS (2015)
First principles phonon calculations in materials science
Atsushi Togo et al.
SCRIPTA MATERIALIA (2015)
A Computational Investigation of the Hydrogenation of Imines Catalyzed by Rhodium Thiolate Complexes
Honghong Zhang et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study
Jesus Carrete et al.
ADVANCED FUNCTIONAL MATERIALS (2014)
Dissolving the Periodic Table in Cubic Zirconia: Data Mining to Discover Chemical Trends
Bryce Meredig et al.
CHEMISTRY OF MATERIALS (2014)
Informatics-aided bandgap engineering for solar materials
Partha Dey et al.
COMPUTATIONAL MATERIALS SCIENCE (2014)
Searching for LiCrIIPO4
E. Mosymow et al.
JOURNAL OF SOLID STATE CHEMISTRY (2014)
Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure
I. E. Castelli et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2014)
Proposed definition of crystal substructure and substructural similarity
Lusann Yang et al.
PHYSICAL REVIEW B (2014)
Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids
Atsuto Seko et al.
PHYSICAL REVIEW B (2014)
Combinatorial screening for new materials in unconstrained composition space with machine learning
B. Meredig et al.
PHYSICAL REVIEW B (2014)
Lithium Copper(I) Orthophosphates Li3-xCuxPO4: Synthesis, Crystal Structures, and Electrochemical Properties
Katharina Snyder et al.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2014)
An efficient rule-based screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks
Randy Jalem et al.
JOURNAL OF MATERIALS CHEMISTRY A (2014)
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Shyue Ping Ong et al.
COMPUTATIONAL MATERIALS SCIENCE (2013)
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
James E. Saal et al.
JOM (2013)
Unravelling the materials genome: Symmetry relationships in alloy properties
Isaac Toda-Caraballo et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2013)
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies
Katja Hansen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Data-mined similarity function between material compositions
Lusann Yang et al.
PHYSICAL REVIEW B (2013)
Property Phase Diagrams for Compound Semiconductors through Data Mining
Srikant Srinivasan et al.
MATERIALS (2013)
Accelerating materials property predictions using machine learning
Ghanshyam Pilania et al.
SCIENTIFIC REPORTS (2013)
A new LiCoPO4 polymorph via low temperature synthesis
Carsten Jaehne et al.
JOURNAL OF MATERIALS CHEMISTRY A (2013)
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain et al.
APL MATERIALS (2013)
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis
Jens S. Hummelshoj et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo et al.
COMPUTATIONAL MATERIALS SCIENCE (2012)
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
Stefano Curtarolo et al.
COMPUTATIONAL MATERIALS SCIENCE (2012)
The Computational Materials Repository
David D. Landis et al.
COMPUTING IN SCIENCE & ENGINEERING (2012)
Information-Theoretic Approach for the Discovery of Design Rules for Crystal Chemistry
Chang Sun Kong et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
On the possibility of p-type SnO2
David O. Scanlon et al.
JOURNAL OF MATERIALS CHEMISTRY (2012)
From the computer to the laboratory: materials discovery and design using first-principles calculations
Geoffroy Hautier et al.
JOURNAL OF MATERIALS SCIENCE (2012)
Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates
Hailong Chen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries
Anubhav Jain et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2012)
A search model for topological insulators with high-throughput robustness descriptors
Kesong Yang et al.
NATURE MATERIALS (2012)
Rational design of binary halide scintillators via data mining
Chang Sun Kong et al.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT (2012)
Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3
Haowei Peng et al.
PHYSICAL REVIEW B (2012)
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Matthias Rupp et al.
PHYSICAL REVIEW LETTERS (2012)
A high-throughput infrastructure for density functional theory calculations
Anubhav Jain et al.
COMPUTATIONAL MATERIALS SCIENCE (2011)
Structural and Dielectric Properties of SnTiO3, a Putative Ferroelectric
Thomas Fix et al.
CRYSTAL GROWTH & DESIGN (2011)
Layered monodiphosphate Li9V3(P2O7)3(PO4)2: A novel cathode material for lithium-ion batteries
Quan Kuang et al.
ELECTROCHIMICA ACTA (2011)
Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations
Geoffroy Hautier et al.
JOURNAL OF MATERIALS CHEMISTRY (2011)
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
Johannes Hachmann et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Classification of Oxide Compounds through Data-Mining Density of States Spectra
Scott R. Broderick et al.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2011)
Limits to doping in oxides
J. Robertson et al.
PHYSICAL REVIEW B (2011)
Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4 and Ag3VO4 as a case study
Giancarlo Trimarchi et al.
PHYSICAL REVIEW B (2011)
Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning
Prasanna V. Balachandran et al.
PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2011)
Finding Nature's Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
Geoffroy Hautier et al.
CHEMISTRY OF MATERIALS (2010)
Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations
Shyue Ping Ong et al.
ELECTROCHEMISTRY COMMUNICATIONS (2010)
ChemSpider: An Online Chemical Information Resource
Harry E. Pence et al.
JOURNAL OF CHEMICAL EDUCATION (2010)
Frequency distribution and selection of space groups in inorganic crystal chemistry
V. S. Urusov et al.
JOURNAL OF STRUCTURAL CHEMISTRY (2010)
On symmetry classes of crystal structures
Hans Burzlaff et al.
ACTA CRYSTALLOGRAPHICA SECTION A (2009)
FactSage thermochemical software and databases - recent developments
C. W. Bale et al.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY (2009)
Data mining and accelerated electronic structure theory as a tool in the search for new functional materials
C. Ortiz et al.
COMPUTATIONAL MATERIALS SCIENCE (2009)
How to quantify energy landscapes of solids
Artem R. Oganov et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Analyzing Sparse Data for Nitride Spinels Using Data Mining, Neural Networks, and Multiobjective Genetic Algorithms
Frank Pettersson et al.
MATERIALS AND MANUFACTURING PROCESSES (2009)
Distilling Free-Form Natural Laws from Experimental Data
Michael Schmidt et al.
SCIENCE (2009)
Inorganic structures in space group P3m1;: coordinate analysis and systematic prediction of new ferroelectrics
S. C. Abrahams
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2008)
Revisiting hume-rothery's rules with artificial neural networks
Y. M. Zhang et al.
ACTA MATERIALIA (2008)
Design of electroceramic materials using artificial neural networks and multiobjective evolutionary algorithms
D. J. Scott et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Kernel approach to molecular similarity based con iterative graph similarity
Matthias Rupp et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
The introduction of structure types into the inorganic crystal structure database ICSD
Rudolf Allmann et al.
ACTA CRYSTALLOGRAPHICA SECTION A (2007)
Generalized neural-network representation of high-dimensional potential-energy surfaces
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2007)
Bond analyses of borates from the inorganic crystal structure database
Daqiu Yu et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2006)
Predicting crystal structure by merging data mining with quantum mechanics
Christopher C. Fischer et al.
NATURE MATERIALS (2006)
p-type transparent conducting oxides
Su Sheng et al.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE (2006)
Survey of clustering algorithms
R Xu et al.
IEEE TRANSACTIONS ON NEURAL NETWORKS (2005)
Regularization and variable selection via the elastic net
H Zou et al.
JOURNAL OF THE ROYAL STATISTICAL SOCIETY SERIES B-STATISTICAL METHODOLOGY (2005)
Predicting crystal structures with data mining of quantum calculations
S Curtarolo et al.
PHYSICAL REVIEW LETTERS (2003)
CRYSTMET: a database of the structures and powder patterns of metals and intermetallics
PS White et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)
The Cambridge Structural Database: a quarter of a million crystal structures and rising
FH Allen
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)
Share Paper
