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Open Source Science

https://github.com/caneparesearch/data_r2scan-hf

https://github.com/caneparesearch/data_r2scan-hf

Science Score: 49.0%

This score indicates how likely this project is to be science-related based on various indicators:

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    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 4 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: arxiv.org
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    Academic email domains
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    Institutional organization owner
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    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (3.9%) to scientific vocabulary
Last synced: 6 months ago · JSON representation

Repository

Basic Info
  • Host: GitHub
  • Owner: caneparesearch
  • License: mit
  • Default Branch: main
  • Size: 87.4 MB
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Created 8 months ago · Last pushed 7 months ago
Metadata Files
Readme License

README.md

Data Repository of r2SCAN@Hartree Fock paper respository

This repository contains the data set for the manuscript entitled "Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density.", Harshan Reddy Gopidi, Ruiqi Zhang, Yanyong Wang, Abhirup Patra, Jianwei Sun, Adrienn Ruzsinszky, John P. Perdew, and Pieremanuele Canepa, arXiv:2506.20635 (2025)

This work is coauthored by Harshan Reddy Gopidi (University of Houston), Ruiqi Zhang (Tulane University), Yanyong Wang (Tulane University), Abhirup Patra (Shell Inc.), Jianwei Sun (Tulane University), Adrienn Ruzsinszky (Tulane University), John P. Perdew (Tulane University), and Pieremanuele Canepa (University of Houston).

This repository has been deposited on Zenodo at https://doi.org/10.5281/zenodo.15741824.

The repository is organized as such: * Input and output files generated during the simulations are contained in folder: computed data. * A completed demo of TiO2 computed with r2SCAN@Hartree Fock-type calculations is in folder demo.

Owner

  • Name: Caneparesearch
  • Login: caneparesearch
  • Kind: organization
  • Location: Singapore

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