ALKEMIE: An intelligent computational platform for accelerating materials discovery and design

Vacancy formation energy and its connection with bonding environment in solid: A high-throughput calculation and machine learning study

(2020) YingXing Cheng et al.   COMPUTATIONAL MATERIALS SCIENCE

Identifying optimal dopants for Sb2Te3 phase-change material by high-throughput ab initio calculations with experiments

(2019) Shuwei Hu et al.   COMPUTATIONAL MATERIALS SCIENCE

First principles investigation on anomalous lattice shrinkage of W alloyed rock salt GeTe

(2019) Guanjie Wang et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

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

(2018) Eric Gossett et al.   COMPUTATIONAL MATERIALS SCIENCE

Matminer: An open source toolkit for materials data mining

(2018) Logan Ward et al.   COMPUTATIONAL MATERIALS SCIENCE

Imeall : A computational framework for the calculation of the atomistic properties of grain boundaries

(2018) H. Lambert et al.   COMPUTER PHYSICS COMMUNICATIONS

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

(2018) Nicolas Mounet et al.   Nature Nanotechnology

Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database

(2018) Miguel Quirós et al.   Journal of Cheminformatics

Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine-Learned Interatomic Potential

(2018) Felix C. Mocanu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Machine learning with force-field-inspired descriptors for materials: Fast screening and mapping energy landscape

(2018) Kamal Choudhary et al.   PHYSICAL REVIEW MATERIALS

Role of carbon-rings in polycrystalline GeSb2Te4 phase-change material

(2018) Guanjie Wang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Machine learning in materials informatics: recent applications and prospects

(2017) Rampi Ramprasad et al.   npj Computational Materials

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

(2017) Brian Kolb et al.   Scientific Reports

MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems

(2016) Kiran Mathew et al.   COMPUTATIONAL MATERIALS SCIENCE

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

The Materials Data Facility: Data Services to Advance Materials Science Research

(2016) B. Blaiszik et al.   JOM

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

A general-purpose machine learning framework for predicting properties of inorganic materials

(2016) Logan Ward et al.   npj Computational Materials

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

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

Big–deep–smart data in imaging for guiding materials design

(2015) Sergei V. Kalinin et al.   NATURE MATERIALS

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

(2013) James E. Saal et al.   JOM

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

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

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

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

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

(2012) Kesong Yang et al.   NATURE MATERIALS

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

Neural network interatomic potential for the phase change material GeTe

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

Simulation physiologischer Regelkreise mit der objektorientierten Modellbibliothek “HumanLib”

(2011) Anja Brunberg et al.   AT-Automatisierungstechnik

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Integrated computational materials engineering: A perspective on progress and future steps

(2011) John Allison   JOM

Screening for high-performance piezoelectrics using high-throughput density functional theory

(2011) Rickard Armiento et al.   PHYSICAL REVIEW B

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

(2011) Shidong Wang et al.   Physical Review X

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Formation of Large Voids in the Amorphous Phase-Change MemoryGe2Sb2Te5Alloy

(2009) Zhimei Sun et al.   PHYSICAL REVIEW LETTERS

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