DFT-D3-GP: Gaussian Process-Based Refinement of Dispersion Corrections

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 30 Mar 2023Publisher:ZenodoFunded by:SNSF | Massive Exploration of Op..., SNSF | Exhaustive First-Principl...

Authors: Gugler, Stefan; Proppe, Jonny; Reiher, Markus;

doi: 10.5281/zenodo.7785793 , 10.5281/zenodo.7785794

DFT-D3-GP: Gaussian Process-Based Refinement of Dispersion Corrections

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Abstract

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.

Related Organizations

ETH Zurich
Switzerland
Technische Universität Braunschweig
Germany

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