Machine learning for the structure–energy–property landscapes of molecular crystals
Keyword(s):
Polymorphism is common in molecular crystals, whose energy landscapes usually contain many structures with similar stability, but very different physical–chemical properties. Machine-learning techniques can accelerate the evaluation of energy and properties by side-stepping accurate but demanding electronic-structure calculations, and provide a data-driven classification of the most important molecular packing motifs.
2019 ◽
Vol 177
(17)
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pp. 38-44
2018 ◽
Vol 8
(1)
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pp. 14
2009 ◽
Vol 6
(4)
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pp. 695-702
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Keyword(s):
2021 ◽
Vol 23
(4)
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pp. 75-81