DeepSorption / DeepSorption1.0

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Zenodo without `raw_data` folder #1

Open ThiagoReschutzegger opened 10 months ago

ThiagoReschutzegger commented 10 months ago

Although the README file says there is a folder with raw data, it is not there. If possible, could you add it to Zenodo or send a link to download it? Here is how the Zenodo folder looks like, as is:

image

DeepSorption commented 10 months ago

Thank you for your interest in our work. The raw data in the article are mainly from other references. The hMOF dataset is from Boyd, P. G. et al. Data-driven design of metal-organic frameworks for wet flue gas CO2 capture. Nature 576, 253-256 (2019).(https://archive.materialscloud.org/record/2018.0016/v3). The CoREMOF dataset is from Chung, Y. G. et al. Advances, updates, and analytics for the Computation-Ready, Experimental Metal−Organic Framework database: CoRE MOF 2019. J. Chem. Eng. Data 64, 5985-5998(2019). (https://pubs.acs.org/doi/full/10.1021/acs.jced.9b00835)

tyvanzou commented 9 months ago

Thank you for your interest in our work. The raw data in the article are mainly from other references. The hMOF dataset is from Boyd, P. G. et al. Data-driven design of metal-organic frameworks for wet flue gas CO2 capture. Nature 576, 253-256 (2019).(https://archive.materialscloud.org/record/2018.0016/v3). The CoREMOF dataset is from Chung, Y. G. et al. Advances, updates, and analytics for the Computation-Ready, Experimental Metal−Organic Framework database: CoRE MOF 2019. J. Chem. Eng. Data 64, 5985-5998(2019). (https://pubs.acs.org/doi/full/10.1021/acs.jced.9b00835)

What about the EXP_MOF? Could the original structure files of EXP_MOF(like '.cif' format or others) be shared?