Models and source data for MuML dipole fitting

DOI10.5281/zenodo.3820297Zenodo3820297MaRDI QIDQ6724553

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 11 May 2020

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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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