Maarten Cools-Ceuppens

PhD-FWO Fellow (WE05)
+32 (0)9 264 65 61
​​​​​Tech Lane Ghent Science Park, Campus Ardoyen
Technologiepark 46, 9052 Zwijnaarde, Belgium
Office n°023

A1 Publications



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 , 2021 , IF: 2.976 , 78/177 [Q2]

Other Publications


(D2) , Uncertainty prediction in molecular simulations using ab initio derived force fields , M. Cools-Ceuppens , Supervisor(s): Prof. Dr. ir. Toon Verstraelen , 2017

Keynote / Plenary / Invited talks



Evaluating a linear machine learning force field for aluminium , M. Cools-Ceuppens, T. Verstraelen , L'intelligence artificielle pour la chimie des matériaux , Paris, France , Tue, 25/09/2018



Comparing Different Machine Learning Force Fields: A Case Study of Aluminium , M. Cools-Ceuppens, J. Dambre, T. Verstraelen , MOFSIM 2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019


Comparing different machine learning force fields: a case study of aluminium , M. Cools-Ceuppens, J. Dambre, T. Verstraelen , The 34th Winter School in Theoretical Chemistry: Machine Learning , Helsinki, Finland , Mon, 10/12/2018 to Thu, 13/12/2018
Machine learning and materials science: ab initio screening to microstructure analysis , M. Larmuseau, M. Cools-Ceuppens, M. Sluydts, T. Verstraelen, S. Cottenier , 34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry , Helsinki, Finland , Mon, 10/12/2018 to Thu, 13/12/2018