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1. MOF-CGCNN MOF-CGCNN Public

   We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two major modifications were made to the original CGCNN algorith…

   Python 16 3

2. Toluene_Adsorption Toluene_Adsorption Public

   Toluene_Adsorption in MOF-CGCNN

   Python 2 2

3. ForceFit ForceFit Public

   Forked from AClarkLab/ForceFit

   Version 2.0

   C++ 1

4. EQeq EQeq Public

   Forked from numat/EQeq

   DEPRECATED. Charge equilibration method for crystal structures

   C++ 1

5. bandgapboraterpred bandgapboraterpred Public

   Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borate Materials

   Python 1

6. RASPA2 RASPA2 Public

   Forked from numat/RASPA2

   NO LONGER UPDATED. Use the official repository.

   C