search

usccolumbia / deeperGATGNN

Scalable graph neural networks for materials property prediction
MIT License
48 stars 7 forks source link

process case of MOF_data #8

Closed fei-wang-1314 closed 1 year ago

fei-wang-1314 commented 1 year ago

Hi, how to process case of MOF_data with the process.py. At the line 7, mofs = ase.io.read('opt-geometries.xyz',index=':'), but what is opt-geometries.xyz? There is no this file in the qmof_database. Thank you.

sadmanomee commented 1 year ago

I can email you the files. Or I can send you the dataset if you want.

sadmanomee commented 1 year ago

Let me know.

fei-wang-1314 commented 1 year ago

I can email you the files. Or I can send you the dataset if you want.

Thank you for help. I have found the band gap file at 'https://figshare.com/articles/dataset/Ensemble_Band_Gap_Data/8295503?file=15544181' For the two files:

mofs = ase.io.read('opt-geometries.xyz',index=':') refcodes = np.genfromtxt('opt-refcodes.csv',delimiter=',',dtype=str) using the file：cifs_to_xyz.py at https://github.com/arosen93/QMOF/tree/main/database_tools.

Are these steps correct?

sadmanomee commented 1 year ago

I am not sure whether they are exactly same.