AtoMF Features obtained from Three sets of Quantum Chemistry Calculations of Nanoclusters.

We present here AtoMF features for three sets of quantum chemistry calculations of nanoclusters. These features were obtained with the Atomic to Molecular Featurizaiton (AtoMF) process, which we recently developed (DOI: 10.1021/acs.jcim.0c01267) and allows you to easily obtain physical-meaningful features employing atomic features. We should publish a paper describing these features and a framework to facilitate get insights from them. If the paper was already published, you can find it on my personal website. The code employed to create both the featurization process and the framework to analyze it is available on GitHub.

The nanoclusters from which we obtained the AtoMF features were Pt_nTM_55–n, Ce_nZr_15–nO₃₀, and (CH_n+mH)/TM₁₃, which were calculated in the papers with the following DOIs 10.1021/acs.jpcc.9b09561, 10.1039/C9CP04762J, 10.1016/j.fuel.2020.117790, respectively.

Files:

final_PtTM0_ok.json : present the data for the Pt_nTM_55–n structures.

final_PtTM0_ok.pdf : present a description for each column of final_PtTM0_ok.json.

final_CeO2ZrO2_ok.json : present the data for the Ce_nZr_15–nO₃₀ structures.

final_CeO2ZrO2_ok.pdf : present a description for each column of final_CeO2ZrO2_ok.json.

final_CHnTM_ok.json : present the data for the (CH_n+mH)/TM₁₃ structures.

final_CHnTM_ok.pdf : present a description for each column of final_CHnTM_ok.json.

If you use the data or code, please cite us! DOI: 10.1021/acs.jcim.0c01267.