raffaelecheula

Pinned Repositories

CatKit
General purpose tools for high-throughput catalysis
Language:Python00
nanoparticles_ensembles
Produce ensembles of particles, obtain 3D grid of active sites, calculate probabilities of metastable particles.
Language:Cython13
sdmkm
Tools for structure-dependent microkinetic modeling in Cantera
Language:Python00
SHAPE
Tools for structure-dependent microkinetic modelling.
Language:Python00
supercells
Tools for building supercells based on the ase library.
Language:Python32
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
Language:Python00
zacros-python
Python wrapper for Zacros KMC program.
Language:Python00

raffaelecheula's Repositories

raffaelecheula/supercells
Tools for building supercells based on the ase library.
Language:Python32
raffaelecheula/nanoparticles_ensembles
Produce ensembles of particles, obtain 3D grid of active sites, calculate probabilities of metastable particles.
Language:Cython13
raffaelecheula/CatKit
General purpose tools for high-throughput catalysis
Language:Python00
raffaelecheula/sdmkm
Tools for structure-dependent microkinetic modeling in Cantera
Language:Python00
raffaelecheula/SHAPE
Tools for structure-dependent microkinetic modelling.
Language:Python00
raffaelecheula/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
Language:Python00
raffaelecheula/zacros-python
Python wrapper for Zacros KMC program.
Language:Python00