Dataset

COHInPt_schaaf_2023



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Name COHInPt_schaaf_2023
Extended ID COHInPt_schaaf_2023_SchaafFakoDeSchaferCsanyi__DS_l9f0rjjqfd67_0
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.
Authors Lars Schaaf
Edvin Fako
Sandip De
Ansgar Schafer
Gabor Csanyi
Elements C (1.17%)
H (1.65%)
In (38.38%)
O (58.76%)
Pt (0.04%)
Number of Data Objects 1,994
Number of Configurations 1,994
Number of Atoms 163,746
Links https://doi.org/10.48550/arXiv.2301.09931
https://doi.org/10.5281/zenodo.8268726
Configuration Sets by Name COHInPt_schaaf_2023_dopant-configs — dopant-configs molecular dynamics data from COHInPt_schaaf_2023 set
COHInPt_schaaf_2023_Pt_doped_training — Pt_doped_training molecular dynamics data from COHInPt_schaaf_2023 set
COHInPt_schaaf_2023_undoped_training — undoped_training molecular dynamics data from COHInPt_schaaf_2023 set
COHInPt_schaaf_2023_bi-HCOO_D — bi-HCOO_D molecular dynamics data from COHInPt_schaaf_2023 set
COHInPt_schaaf_2023_dft-intermediates — dft-intermediates molecular dynamics data from COHInPt_schaaf_2023 set
Configuration Sets by ID CS_w8piu86pb8kw_0
CS_hcoijaf5nw65_0
CS_cobd92vzjnug_0
CS_cx8bji6p453o_0
CS_wqzuqhngwymc_0
Data Objects
ColabFit ID DS_l9f0rjjqfd67_0
Files colabfitspec.json

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