Extracting Crystal Chemistry from Amorphous Carbon Structures


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Authors
Deringer, VL 
Proserpio, DM 
Abstract

Carbon allotropes have been explored intensively by ab initio crystal structure prediction, but such methods are limited by the large computational cost of the underlying density functional theory (DFT). Here we show that a novel class of machine-learning-based interatomic potentials can be used for random structure searching and readily predicts several hitherto unknown carbon allotropes. Remarkably, our model draws structural information from liquid and amorphous carbon exclusively, and so does not have any prior knowledge of crystalline phases: it therefore demonstrates true transferability, which is a crucial prerequisite for applications in chemistry. The method is orders of magnitude faster than DFT and can, in principle, be coupled with any algorithm for structure prediction. Machine-learning models therefore seem promising to enable large-scale structure searches in the future.

Description
Keywords
ab initio calculations, carbon allotropes, high-throughput screening, machine learning, solid-state structures
Journal Title
ChemPhysChem
Conference Name
Journal ISSN
1439-4235
1439-7641
Volume Title
18
Publisher
Wiley
Sponsorship
Isaac Newton Trust (1624(n))
Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/P022596/1)
V.L.D. gratefully acknowledges a Feodor Lynen fellowship from the Alexander von Humboldt Foundation and support from the Isaac Newton Trust (Trinity College Cambridge). D.M.P. thanks the Russian Government (Grant 14.B25.31.0005). This work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk) via EPSRC Grant EP/K014560/1.
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