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ZENODO
Dataset . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
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Dataset for the article "A deep equivariant neural network approach for efficient hybrid density functional calculations"

Authors: Tang, Zechen;

Dataset for the article "A deep equivariant neural network approach for efficient hybrid density functional calculations"

Abstract

Dataset files for DeepH-hybrid, containing structures and preprocessed Hamiltonian matrices computed with HSE06 hybrid functional and ABACUS DFT package. Enclosed include: The four datasets corresponding to the four DeepH-hybrid models mentioned in DeepH-hybrid's paper, each containing material structures and electronic structure properties of Basis set files for the ABACUS DFT package Snapshot of a version of the additional codes utilized to preprocess hybrid DFT Hamiltonians (also available via this GitHub link) Note only the additional codes of DeepH-hybrid is provided, and it may be used in combination with DeepH-E3 package for neural-network training. For additional details please refer to the "README" file of the code.

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    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
2
Top 10%
Average
Average