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ZENODO
Dataset . 2025
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
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Hessian Dataset for Optimizing Reactive MLIP(HORM) Dataset

Authors: Zhao, Qiyuan; Han, Yunhong;

Hessian Dataset for Optimizing Reactive MLIP(HORM) Dataset

Abstract

The Hessian dataset for Optimizing Reactive MLIP (HORM) comprising 1.84 million Hessian matrices computed at the ωB97x/6-31G(d) level of theory. The geometries in the HORM dataset are sampled from two reactive datasets, Transition1x and RGD1. To ensure consistency in the level of theory, all sampled geometries were recomputed by GPU4PYSCF at the ω B97X/6-31G* level of theory to obtain energies, forces, and Hessian matrices. The usage of the datasets and data types are shown in the file 'how-to-load-the-lmdb-files.ipynb'.

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    popularity
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    influence
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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!
1
Average
Average
Average