Pinned

1. iRASPA/RUPTURA iRASPA/RUPTURA Public

   C++ 22 5

2. GAIAST GAIAST Public

   We use Ideal Adsorbed Solution Theory (IAST) to predict the loading of the gas mixture on the adsorbed phase, based only on the knowledge of the pure adsorption isotherms of the individual components.

   Fortran 2 2

3. ZIFMixingLigands-Generator ZIFMixingLigands-Generator Public

   With this MC code we generate ZIF structures with mixed ligands.

   Fortran

4. FLAMA FLAMA Public

   This code adjusts interatomic potentials from a reference database of atomic structures and their corresponding DFT energies. For the calculation of energies from atomic positions, it uses the GULP…

   Fortran 1 1

5. CEGA CEGA Public

   Conformer Ensemble Generator for rigid molecules in adsorption

   Fortran

6. zeolite-analyser zeolite-analyser Public

   This code measure some geometric features for an overall database. It enables the assessment of a multitude of geometric characteristics of the frameworks, and it reads CIF files of the periodic st…

   Fortran