A fingerprint based metric for measuring similarities of crystalline structures

The Electrolyte Genome project: A big data approach in battery materials discovery

(2015) Xiaohui Qu et al.   COMPUTATIONAL MATERIALS SCIENCE

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Machine Learning for Quantum Mechanical Properties of Atoms in Molecules

(2015) Matthias Rupp et al.   Journal of Physical Chemistry Letters

Materials discovery via CALYPSO methodology

(2015) Yanchao Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Low-density silicon allotropes for photovoltaic applications

(2015) Maximilian Amsler et al.   PHYSICAL REVIEW B

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond

(2014) Piero Gasparotto et al.   JOURNAL OF CHEMICAL PHYSICS

Reactions of xenon with iron and nickel are predicted in the Earth's inner core

(2014) Li Zhu et al.   Nature Chemistry

Proposed definition of crystal substructure and substructural similarity

(2014) Lusann Yang et al.   PHYSICAL REVIEW B

The geometry of Niggli reduction:BGAOL–embedding Niggli reduction and analysis of boundaries

(2014) Lawrence C. Andrews et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The geometry of Niggli reduction:SAUC– search of alternative unit cells

(2014) Keith J. McGill et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

(2013) O. Anatole von Lilienfeld   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2013) James E. Saal et al.   JOM

Metrics for measuring distances in configuration spaces

(2013) Ali Sadeghi et al.   JOURNAL OF CHEMICAL PHYSICS

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Conducting Boron Sheets Formed by the Reconstruction of theα-Boron (111) Surface

(2013) Maximilian Amsler et al.   PHYSICAL REVIEW LETTERS

Unexpected Stable Stoichiometries of Sodium Chlorides

(2013) W. Zhang et al.   SCIENCE

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

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Novel Structural Motifs in Low Energy Phases ofLiAlH4

(2012) Maximilian Amsler et al.   PHYSICAL REVIEW LETTERS

Crystal Structure of Cold Compressed Graphite

(2012) Maximilian Amsler et al.   PHYSICAL REVIEW LETTERS

Spiral chain O4 form of dense oxygen

(2012) L. Zhu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

The discovery of unexpected isomers in sodium heptamers by Born–Oppenheimer molecular dynamics

(2009) José Manuel Vásquez-Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

How to quantify energy landscapes of solids

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

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

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