M. Cools-Ceuppens

Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential

M. Cools-Ceuppens, J. Dambre, T. Verstraelen
Journal of Chemical Theory and Computation (JCTC)
18 (3), 1672–1691


Explicit-electron force fields introduce electrons or electron pairs as semiclassical particles in force fields or empirical potentials, which are suitable for molecular dynamics simulations. Even though semiclassical electrons are a drastic simplification compared to a quantum-mechanical electronic wave function, they still retain a relatively detailed electronic model compared to conventional polarizable and reactive force fields. The ability of explicit-electron models to describe chemical reactions and electronic response properties has already been demonstrated, yet the description of short-range interactions for a broad range of chemical systems remains challenging. In this work, we present the electron machine learning potential (eMLP), a new explicit electron force field in which the short-range interactions are modeled with machine learning. The electron pair particles will be located at well-defined positions, derived from localized molecular orbitals or Wannier centers, naturally imposing the correct dielectric and piezoelectric behavior of the system. The eMLP is benchmarked on two newly constructed data sets: eQM7, an extension of the QM7 data set for small molecules, and a data set for the crystalline β-glycine. It is shown that the eMLP can predict dipole moments, polarizabilities, and IR-spectra of unseen molecules with high precision. Furthermore, a variety of response properties, for example, stiffness or piezoelectric constants, can be accurately reproduced.

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

T. Verstraelen, W. Adams, L. Pujal, A. Teherani, B. D. Kelly, L. Macaya, F. Meng, M. Richer, R. Hernández-Esparza, X. D. Yang, M. Chan, T. D. Kim, M. Cools-Ceuppens, V. Chuiko, E. Vohringer-Martinez, P.W. Ayers, F. Heidar-Zadeh
Journal of Computational Chemistry
45, 6, 458--464


IOData is a free and open‐source Python library for parsing, storing, and converting various file formats commonly used by quantum chemistry, molecular dynamics, and plane‐wave density‐functional‐theory software programs. In addition, IOData supports a flexible framework for generating input files for various software packages. While designed and released for stand‐alone use, its original purpose was to facilitate the interoperability of various modules in the HORTON and ChemTools software packages with external (third‐party) molecular quantum chemistry and solid‐state density‐functional‐theory packages. IOData is designed to be easy to use, maintain, and extend; this is why we wrote IOData in Python and adopted many principles of modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. This article is the official release note of the IOData library.

The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials


Conference / event / venue 

Noordwijkerhout,The Netherlands
Monday, 9 May, 2022 to Wednesday, 11 May, 2022


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