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raffaelecheula's Projects

arkimede icon arkimede

Auomatic reacions kinetic mechanism design.

catkit icon catkit

General purpose tools for high-throughput catalysis

nanoparticles_ensembles icon nanoparticles_ensembles

Produce ensembles of particles, obtain 3D grid of active sites, calculate probabilities of metastable particles.

pysisso icon pysisso

Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.

sdmkm icon sdmkm

Tools for structure-dependent microkinetic modeling in Cantera

shape icon shape

Tools for structure-dependent microkinetic modelling.

supercells icon supercells

Tools for building supercells based on the ase library.

wwl-gpr icon wwl-gpr

WWL-GPR model (Wasserstein Weisfeiler-Lehman graph kernel with Gaussian Process Regression) for predicting binding motifs and associated adsorption enthalpies of complex adsorbates at transition metals and their alloys

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