GitHub / LopezGroup-ICIQ 1 Repository
LopezGroup-ICIQ/care
Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the network simulation with microkinetic modelling.
Language: Python - Size: 104 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 31 - Forks: 8
LopezGroup-ICIQ/gamenet_uq
Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and transition states on monometallic surfaces.
Language: Python - Size: 8.68 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 8 - Forks: 0
LopezGroup-ICIQ/pymkm
Microkinetic modeling package for heterogeneous catalysis (both thermal and electro-catalytic systems).
Language: Python - Size: 6.66 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0
LopezGroup-ICIQ/amuse
Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
Language: HTML - Size: 186 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 17 - Forks: 3
LopezGroup-ICIQ/aiida-vasp Fork of aiida-vasp/aiida-vasp
A plugin to AiiDA for running simulations with VASP
Language: Python - Size: 21.1 MB - Last synced at: almost 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
LopezGroup-ICIQ/aiida-cattools
AiiDA tools for use in the computational heterogeneous catalysis group of Prof. Nuria Lopez at the Institute of Chemical Research of Catalonia (ICIQ).
Language: Python - Size: 107 KB - Last synced at: 11 months ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0