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research article

Transferable Machine-Learning Model of the Electron Density

Grisafi, Andrea  
•
Fabrizio, Alberto  
•
Meyer, Benjamin  
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January 23, 2019
Acs Central Science

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework to machine-learn the valence charge density based on a small number of reference calculations. The model is highly transferable, meaning it can be trained on electronic-structure data of small molecules and used to predict the charge density of larger compounds with low, linear-scaling cost. Applications are shown for various hydrocarbon molecules of increasing complexity and flexibility, and demonstrate the accuracy of the model when predicting the density on octane and octatetraene after training exclusively on butane and butadiene. This transferable, data-driven model can be used to interpret experiments, accelerate electronic structure calculations, and compute electrostatic interactions in molecules and condensed-phase systems.

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Type
research article
DOI
10.1021/acscentsci.8b00551
Web of Science ID

WOS:000456525100008

Author(s)
Grisafi, Andrea  
Fabrizio, Alberto  
Meyer, Benjamin  
Wilkins, David M.  
Corminboeuf, Clemence  
Ceriotti, Michele  
Date Issued

2019-01-23

Published in
Acs Central Science
Volume

5

Issue

1

Start page

57

End page

64

Subjects

Chemistry, Multidisciplinary

•

Chemistry

•

accurate diffraction data

•

atom scattering factors

•

population analysis

•

data-bank

•

charge-densities

•

interaction energy

•

small-molecule

•

resolution

•

refinements

•

parameters

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
LCMD  
FunderGrant Number

H2020

ERC 677013-HBMAP

Available on Infoscience
February 5, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/154348
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