Dataset

HO_LiMoNiTi_NPJCM_2020_bulk_water_validation

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Name :

HO_LiMoNiTi_NPJCM_2020_bulk_water_validation

Extended ID :

HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kastner-Urban-Artrith__DS_w3whk1nr1bld_0

ColabFit ID :

DS_w3whk1nr1bld_0

Files :

colabfitspec.json

Description :

Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.

Authors :

April M. Cooper, Johannes Kästner, Alexander Urban, Nongnuch Artrith

DOI :

10.60732/142b62c8 https://commons.datacite.org/doi.org/10.60732/142b62c8 https://doi.datacite.org/dois/10.60732%2F142b62c8 https://doi.org/10.60732/142b62c8 Cite as: Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. "HO LiMoNiTi NPJCM 2020 bulk water validation." ColabFit, 2023. https://doi.org/10.60732/142b62c8.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

2,112

Num. Atoms :

405,504

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

H (66.67%) O (33.33%)

Methods :

DFT-revPBE+D3

Software :

VASP

Publication Link :

https://doi.org/10.1038/s41524-020-0323-8

Data Source Link :

https://doi.org/10.24435/materialscloud:2020.0037/v1

Configuration Sets by Name :

Configuration Sets by ID :

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