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1. grafting_amorphous_supports grafting_amorphous_supports Public

   code to generate a 2d disordered lattice and calculate the distribution of grafting barriers for organomettalic complexes. The code also learns the grafting barriers as a function of the local envi…

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2. gaussian_free_E gaussian_free_E Public

   scripts to perform frequency analysis and compute free energy of surface species (species with constrained atoms) in Gaussian

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3. importance_learning importance_learning Public

   Importance learning algorithm to converge site-avergaed kinetics

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4. Gaussian_output_processing Gaussian_output_processing Public

   Code to get optimized coordinates, masses, electronic energies etc. from gaussian. Also includes functions to calculate atomic distances, angles and dihedrals.

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5. AD_umbrella AD_umbrella Public

   Automatic differentiation for umbrella sampling

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6. zeolite_carver zeolite_carver Public

   Carve zeolite clusters from zeolite crystal structures

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