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Electron density learning of non-covalent systems

Alberto Fabrizio1, Andrea Grisafi2, Benjamin Meyer1, Michele Ceriotti2, Clemence Corminboeuf1*

1 Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Laboratory of Computational Science and Modeling, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

* Corresponding authors emails: clemence.corminboeuf@epfl.ch
DOI10.24435/materialscloud:2019.0071/v1 [version v1]

Publication date: Oct 28, 2019

How to cite this record

Alberto Fabrizio, Andrea Grisafi, Benjamin Meyer, Michele Ceriotti, Clemence Corminboeuf, Electron density learning of non-covalent systems, Materials Cloud Archive 2019.0071/v1 (2019), doi: 10.24435/materialscloud:2019.0071/v1.


Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origin of these interactions, the quantification of their magnitude and their visualization in real-space. The total electron density ρ(r) represents the simplest yet most comprehensive piece of information available for fully characterizing bonding patterns and non-covalent interactions. The charge density of a molecule can be computed by solving the Schrödinger equation, but this approach becomes rapidly demanding if the electron density has to be evaluated for thousands of different molecules or very large chemical systems, such as peptides and proteins. Here we present a transferable and scalable machine-learning model capable of predicting the total electron density directly from the atomic coordinates. The regression model is used to access qualitative and quantitative insights beyond the underlying ρ(r) in a diverse ensemble of sidechain–sidechain dimers extracted from the BioFragment database (BFDb). The transferability of the model to more complex chemical systems is demonstrated by predicting and analyzing the electron density of a collection of 8 polypeptides.

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File name Size Description
552.6 KiB All the structures (xyz format) of the molecules included in the training and the test set.
15.6 MiB All the reference density coefficients of the molecules included in the training and the test set.
102.7 MiB All the predicted density coefficients of the molecules included in the test set.
504.4 KiB Data (structure and coefficients) to reconstruct the density of the extrapolated biomolecules.
880 Bytes More detailed description of the files content


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MARVEL/DD1 Machine Learning Electron density Non-Covalent Systems

Version history:

2019.0071/v1 (version v1) [This version] Oct 28, 2019 DOI10.24435/materialscloud:2019.0071/v1