Density matrix, Hamiltonian matrix, overlap matrix and energy density matrix of QM9 and ethylene carbonate dataset; linked to https://doi.org/10.26434/chemrxiv-2024-j4g21

Short description

SIESTA 5.0.0 was used to compute the datasets.

This dataset contains the Hamiltonian, Overlap, Density and Energy Density matrices

MD17 - from SIESTA calculations of a subset of the MD17 aspirin dataset. The subset is taken

from the third split in (https://doi.org/10.6084/m9.figshare.12672038.v3).

 QM9 - from SIESTA calculations of the QM9 dataset (https://doi.org/10.6084/m9.figshare.c.978904.v5) 

EC -  from SIESTA calculations of snapshots coming from a high temperature MD of liquid

ethylene carbonate, taken from https://doi.org/10.11583/DTU.16691825.v1.

Creators

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Pol Febrer (pol.febrer@icn2.cat, ORCID 0000-0003-0904-2234)

Peter Bjorn Jorgensen (peterbjorgensen@gmail.com, ORCID 0000-0003-4404-7276)

Arghya Bhowmik (arbh@dtu.dk, ORCID 0000-0003-3198-5116)

Related publication

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The dataset is published as part of the paper:

"GRAPH2MAT: UNIVERSAL GRAPH TO MATRIX CONVERSION FOR ELECTRON DENSITY PREDICTION"

(https://doi.org/10.26434/chemrxiv-2024-j4g21)

Funding

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This dataset was computed in the framework of the European Union's project Battery Interface Genome -

Materials Acceleration Platform: EU-H2020 Grant agreement ID: 957189.

Cite this data

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https://doi.org/10.11583/DTU.c.7310005

© 2024 Technical University of Denmark

License

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This dataset is published under the CC BY 4.0 license.

This license allows reusers to distribute, remix, adapt, and build upon the material in any medium or format, so long as attribution is given to the creator.