Published November 23, 2022
| Version 2
Journal article
Open
A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
Description
Supplementary files accompanied with the density functional recommender paper (https://arxiv.org/abs/2207.10747)
This zip file contains:
1) Checkout of the dfa_recommender git repo (https://github.com/hjkgrp/dfa_recommender).
2) All optimized structures in the data set used to train machine learning models in xyz coordinates.
3) All reference energies from DLPNO-CCSD(T) and DFAs used to train machine learning models.
Files
0-Correct_Zenodo_Upload.zip
Additional details
Related works
- Is supplement to
- Journal article: 10.48550/arXiv.2207.10747 (DOI)