sGDML: Constructing accurate and data efficient molecular force fields using machine learning
Por:
Chmiela S., Sauceda H.E., Poltavsky I., Müller K.-R., Tkatchenko A.
Publicada:
1 ene 2019
Resumen:
We present an optimized implementation of the recently proposed symmetric gradient domain machine learning (sGDML) model. The sGDML model is able to faithfully reproduce global potential energy surfaces (PES) for molecules with a few dozen atoms from a limited number of user-provided reference molecular conformations and the associated atomic forces. Here, we introduce a Python software package to reconstruct and evaluate custom sGDML force fields (FFs), without requiring in-depth knowledge about the details of the model. A user-friendly command-line interface offers assistance through the complete process of model creation, in an effort to make this novel machine learning approach accessible to broad practitioners. Our paper serves as a documentation, but also includes a practical application example of how to reconstruct and use a PBE0+MBD FF for paracetamol. Finally, we show how to interface sGDML with the FF simulation engines ASE (Larsen et al., 2017) and i-PI (Kapil et al., 2019) to run numerical experiments, including structure optimization, classical and path integral molecular dynamics and nudged elastic band calculations. © 2019 The Author(s)
Filiaciones:
Chmiela S.:
Machine Learning Group, Technische Universität Berlin, Berlin, 10587, Germany
Sauceda H.E.:
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, 14195, Germany
Poltavsky I.:
Physics and Materials Science Research Unit, University of Luxembourg, Luxembourg, L-1511, Luxembourg
Müller K.-R.:
Machine Learning Group, Technische Universität Berlin, Berlin, 10587, Germany
Department of Brain and Cognitive Engineering, Korea University, Anam-dong, Seongbuk-gu, Seoul, 02841, South Korea
Max Planck Institute for Informatics, Stuhlsatzenhausweg, Saarbrücken, 66123, Germany
Tkatchenko A.:
Physics and Materials Science Research Unit, University of Luxembourg, Luxembourg, L-1511, Luxembourg
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