Published March 30, 2023
| Version v1
Software
Open
DFT-D3-GP: Gaussian Process-Based Refinement of Dispersion Corrections
Description
DFT-D3-GP
The db/ directory contains the algorithms required to generate features
(cf. db/featureMaker/) from a user-defined set of D3(BJ) parameters for PBE (a
literature-based selection is provided in db/parameters/), which are stored in
db/omnilists. The database itself is saved as db/data/.
The gp/ directory contains all scripts of Rasmussen's gpml package and the
main.m script, which is the executable for the D3-GP project. It furthermore
contains all figures from the paper as well as additional, supplementary
figures.
Files
Files
(99.4 MB)
| Name | Size | Download all |
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md5:497fad4b3ee87596662d66a9e2e4b60a
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jctc.9b00627 (DOI)
- Preprint: 10.48550/arXiv.1906.09342 (DOI)