how to import Materials to RASPA2

numat / RASPA2

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how to import Materials to RASPA2 #50

Open assoua opened 5 years ago

assoua commented 5 years ago

Hello, I use RASPA2 for simulations of hydrogen adsorption by MOFs.I wanted to use some MOFs like IRMOF-20, SNU-70, UMCM-9, NU-100, MOF-74, HKUST-1, and many others. My concern is that these materials are not in the cif file of RASPA2. How can I do ? My regards!

Zhaoli2042 commented 5 years ago

I guess you can find these cif files somewhere else, like CCDC database...

assoua commented 5 years ago

Thank you for your guidance. how should I proceed to get these cif files.

Zhaoli2042 commented 5 years ago

After you perform a search on CCDC, you will see a download button where you can get the CIF file of that structure.

assoua commented 5 years ago

Thank you for your kind attention. my greetings