Crystal structure prediction accelerated by Bayesian optimization

Computer-Assisted Inverse Design of Inorganic Electrides

(2017) Yunwei Zhang et al.   Physical Review X

Accurate and efficient representation of intramolecular energy inab initiogeneration of crystal structures. I. Adaptive local approximate models

(2016) Isaac Sugden et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Report on the sixth blind test of organic crystal structure prediction methods

(2016) Anthony M. Reilly et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures

(2015) Matthew Habgood et al.   Journal of Chemical Theory and Computation

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

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

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Progress in Crystal Structure Prediction

(2011) John Kendrick et al.   CHEMISTRY-A EUROPEAN JOURNAL

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Ab initiorandom structure searching

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

Support vector machine regression (LS-SVM)—an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?

(2011) Roman M. Balabin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

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

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION