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Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly desirable for exploring and discovering new materials out of the infinite design space.
ab initio
G. Kresse and J. Hafner · 1993
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ab initio
G. Kresse and J. Hafner · 1994
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Projector augmented-wave method
P. E. Blöchl · 1994
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Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set
J. Furthmüller G. Kresse · 1996
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
G. Kresse and J. Furthmüller · 1996
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John P. Perdew, Kieron Burke, and Matthias Ernzerhof · 1996
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Generalized gradient approximation made simple [phys. rev. lett. 77, 3865 (1996)]
John P. Perdew, Kieron Burke, and Matthias Ernzerhof · 1997
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From ultrasoft pseudopotentials to the projector augmented-wave method
G. Kresse and D. Joubert · 1999
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Uspex—evolutionary crystal structure prediction
Colin W Glass, Artem R Oganov, and Nikolaus Hansen · 2006
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The materials project: A materials genome approach, 2010
G Ceder and K Persson · 2010
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Data mined ionic substitutions for the discovery of new compounds
Geoffroy Hautier, Chris Fischer, Virginie Ehrlacher, Anubhav Jain, and Gerbrand Ceder · 2011
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Materials discovery via calypso methodology
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Computational screening of all stoichiometric inorganic materials
Daniel W Davies, Keith T Butler, Adam J Jackson, Andrew Morris, Jarvist M Frost, Jonathan M Skelton, and Aron Walsh · 2016
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Construction of crystal structure prototype database: methods and applications
Chuanxun Su, Jian Lv, Quan Li, Hui Wang, Lijun Zhang, Yanchao Wang, and Yanming Ma · 2017
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Structure prediction drives materials discovery
Artem R Oganov, Chris J Pickard, Qiang Zhu, and Richard J Needs · 2019
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Topology-based crystal structure generator
Pavel V Bushlanov, Vladislav A Blatov, and Artem R Oganov · 2019
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Generative adversarial networks (gan) based efficient sampling of chemical composition space for inverse design of inorganic materials
Machine learning-based prediction of crystal systems and space groups from inorganic materials compositions
Yong Zhao, Yuxin Cui, Zheng Xiong, Jing Jin, Zhonghao Liu, Rongzhi Dong, and Jianjun Hu · 2020
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The earth mover’s distance as a metric for the space of inorganic compositions
Cameron J Hargreaves, Matthew S Dyer, Michael W Gaultois, Vitaliy A Kurlin, and Matthew J Rosseinsky · 2020
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Ffcasp: A massively parallel crystal structure prediction algorithm
Samet Demir and Adem Tekin · 2021
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Yabo Dan, Yong Zhao, Xiang Li, Shaobo Li, Ming Hu, and Jianjun Hu · 2020
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The xtalopt evolutionary algorithm for crystal structure prediction
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Improved protein structure prediction using potentials from deep learning
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