Models and source data for MuML dipole fitting

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Dataset information

Catalog

Zenodo catalog

Country of origin

EU institutions

Updated

2020.05.13 00:00

Created

2020.05.11

Available languages

English

Keywords

DFT, SOAP, Gaussian process regression, Machine learning, Molecular dipole, CCSD, Electronic structure

Datasource

Official portal for European data link

Quality scoring

Dataset 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 molecule's total dipole moment. Source data, kernel matrices, weights, residuals, and scripts for fitting and plotting the results are included.

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190K+

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countries and EU institutions

2019

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SLA

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