heterogeneous-catalysis

Here are 5 public repositories matching this topic...

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.

dft chemical-reaction-networks graph-neural-networks atomistic-machine-learning heterogeneous-catalysis

Updated Jan 23, 2025
Python

AdeeshKolluru / AdsorbDiff

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[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion

machine-learning deep-learning deep-learning-framework catalysis diffusion-models heterogeneous-catalysis conditional-diffusion

Updated May 9, 2024
Python

andrewjarkwahwong / dft-electrocatalysis-Janik

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Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group

dft electrochemistry catalysis heterogeneous-catalysis electrocatalysis electrochem activation-barriers

Updated Jul 8, 2024
Jupyter Notebook

gtbriel / CatS

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machine-learning computational-chemistry heterogeneous-catalysis

Updated Mar 21, 2022

kirkbadger18 / SaddleClimb

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A path constrained minimum mode following saddle point search algoritm

saddle-point dft-calculations heterogeneous-catalysis

Updated Jan 24, 2025
Shell

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heterogeneous-catalysis

Here are 5 public repositories matching this topic...

LopezGroup-ICIQ / care

AdeeshKolluru / AdsorbDiff

andrewjarkwahwong / dft-electrocatalysis-Janik

gtbriel / CatS

kirkbadger18 / SaddleClimb

Improve this page

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