Models and source data for MuML dipole fitting
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.
Resources
| Name |
Format |
Description |
Link |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-3820297 |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-3820297 |
Tags
- dft
- ccsd
- gaussian-process-regression
- soap
- molecular-dipole
- electronic-structure
- machine-learning