Published May 11, 2020
| Version 1
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Models and source data for MuML dipole fitting
- 1. Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
- 2. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA
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.
Files
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(15.4 GB)
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md5:6657d35e89e8a34ee12f73a6c70fe793
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Additional details
Funding
- HBMAP – Decoding, Mapping and Designing the Structural Complexity of Hydrogen-Bond Networks: from Water to Proteins to Polymers 677013
- European Commission
- NCCR MARVEL: Materials’ Revolution: Computational Design and Discovery of Novel Materials (phase II) 51NF40-182892
- Swiss National Science Foundation