Models and source data for MuML dipole fitting

DOI10.5281/zenodo.3820297Zenodo3820297MaRDI QIDQ6724553FDOQ6724553

Dataset published at Zenodo repository.

Yang Yang, Max Veit, Michele Ceriotti, Robert A Distasio Jr., David M Wilkins

Publication date: 11 May 2020

Copyright license: Creative Commons Attribution 4.0 International

Description

Source data, models, and scripts necessary to reproduce the results of: Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles (M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio Jr., M. Ceriotti, arXiv: 2003.12437). The model is a combination of symmetry-adapted Gaussian process regression (SA-GPR) for atomic dipoles and scalar GPR for atomic partial charges, which are fit together to reproduce the molecules total dipole moment. Source data, kernel matrices, weights, residuals, and scripts for fitting and plotting the results are included.

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