Dataset

COHInPt_schaaf_2023


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Species content of dataset


Name :
COHInPt_schaaf_2023
Authors :
Lars Schaaf, Edvin Fako, Sandip De, Ansgar Schafer, Gabor Csanyi
Description :
Training and simulation data from machine learning force field model applied to steps of the hydrogenation of carbon dioxide to methanol over an indium oxide catalyst, with and without platinum doping.
DOI :
https://doi.org/10.60732/d16f9667 https://commons.datacite.org/doi.org/10.60732/d16f9667
Cite As :
Schaaf, L., Fako, E., De, S., Schafer, A., and Csanyi, G. "COHInPt schaaf 2023." ColabFit, 2023. https://doi.org/10.60732/d16f9667.
ColabFit ID :
DS_l9f0rjjqfd67_0
Extended ID :
COHInPt_schaaf_2023__Schaaf-Fako-De-Schafer-Csanyi__DS_l9f0rjjqfd67_0
Date Added :
2023-07-05
License :
CC-BY-4.0
Downloads :
32
Num. Configurations :
1,994
Num. Atoms :
163,746
Calculated Property Types :
atomic_forces energy
Elements :
C (1.17%) H (1.65%) In (38.38%) O (58.76%) Pt (0.04%)
Methods :
DFT-PBE
Software :
Quantum ESPRESSO
Publication Link :
https://doi.org/10.1038/s41524-023-01124-2
Data Source Link :
https://doi.org/10.5281/zenodo.8268726
Other Links :
https://doi.org/10.48550/arXiv.2301.09931
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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