Predicting superhard materials via a machine learning informed evolutionary structure search

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

(2018) Eric Gossett et al.   COMPUTATIONAL MATERIALS SCIENCE

XtalOpt  version r11: An open-source evolutionary algorithm for crystal structure prediction

(2018) Patrick Avery et al.   COMPUTER PHYSICS COMMUNICATIONS

Machine learning directed search for ultraincompressible, superhard materials

(2018) Aria Mansouri Tehrani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

XtalOpt Version r12: An open-source evolutionary algorithm for crystal structure prediction

(2018) Patrick Avery et al.   COMPUTER PHYSICS COMMUNICATIONS

High-entropy high-hardness metal carbides discovered by entropy descriptors

(2018) Pranab Sarker et al.   Nature Communications

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds

(2017) Stefan J. Turneaure et al.   Science Advances

Compressed glassy carbon: An ultrastrong and elastic interpenetrating graphene network

(2017) Meng Hu et al.   Science Advances

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

(2017) Cormac Toher et al.   PHYSICAL REVIEW MATERIALS

Homo Citansand Carbon Allotropes: For an Ethics of Citation

(2016) Roald Hoffmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis of Ultra-incompressible sp3-Hybridized Carbon Nitride with 1:1 Stoichiometry

(2016) Elissaios Stavrou et al.   CHEMISTRY OF MATERIALS

Machine learning bandgaps of double perovskites

(2016) G. Pilania et al.   Scientific Reports

Nanocrystalline hexagonal diamond formed from glassy carbon

(2016) Thomas. B. Shiell et al.   Scientific Reports

The AFLOW standard for high-throughput materials science calculations

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

From zeolite nets to sp3 carbon allotropes: a topology-based multiscale theoretical study

(2015) Igor A. Baburin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

SuperhardBC3in Cubic Diamond Structure

(2015) Miao Zhang et al.   PHYSICAL REVIEW LETTERS

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

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

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

Applied Topological Analysis of Crystal Structures with the Program Package ToposPro

(2014) Vladislav A. Blatov et al.   CRYSTAL GROWTH & DESIGN

Nanotwinned diamond with unprecedented hardness and stability

(2014) Quan Huang et al.   NATURE

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

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

Lonsdaleite is faulted and twinned cubic diamond and does not exist as a discrete material

(2014) Péter Németh et al.   Nature Communications

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

(2013) James E. Saal et al.   JOM

First-principles structural design of superhard materials

(2013) Xinxin Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

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

Microscopic theory of hardness and design of novel superhard crystals

(2012) Yongjun Tian et al.   INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS

Crystal structure of graphite under room-temperature compression and decompression

(2012) Yuejian Wang et al.   Scientific Reports

Identifying duplicate crystal structures: XtalComp, an open-source solution

(2011) David C. Lonie et al.   COMPUTER PHYSICS COMMUNICATIONS

Modeling hardness of polycrystalline materials and bulk metallic glasses

(2011) Xing-Qiu Chen et al.   INTERMETALLICS

Superhardsp3carbon allotropes with odd and even ring topologies

(2011) Daniele Selli et al.   PHYSICAL REVIEW B

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

(2011) Andriy O. Lyakhov et al.   PHYSICAL REVIEW B

Hardness ofT-carbon: Density functional theory calculations

(2011) Xing-Qiu Chen et al.   PHYSICAL REVIEW B

T-Carbon: A Novel Carbon Allotrope

(2011) Xian-Lei Sheng et al.   PHYSICAL REVIEW LETTERS

Lonsdaleite – A material stronger and stiffer than diamond

(2011) Li Qingkun et al.   SCRIPTA MATERIALIA

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

(2010) David C. Lonie et al.   COMPUTER PHYSICS COMMUNICATIONS

Microscopic models of hardness

(2010) F. M. Gao et al.   Journal of Superhard Materials

Hypothetical low-energy chiral framework structure of group 14 elements

(2010) Chris J. Pickard et al.   PHYSICAL REVIEW B

Rhombohedral superhard structure of BC2N

(2009) Quan Li et al.   JOURNAL OF APPLIED PHYSICS

Superhard Monoclinic Polymorph of Carbon

(2009) Quan Li et al.   PHYSICAL REVIEW LETTERS

Harder than Diamond: Superior Indentation Strength of Wurtzite BN and Lonsdaleite

(2009) Zicheng Pan et al.   PHYSICAL REVIEW LETTERS

Electronegativity Identification of Novel Superhard Materials

(2008) Keyan Li et al.   PHYSICAL REVIEW LETTERS