catalysis
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A machine learning environment for atomic-scale modeling in surface science and catalysis.
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Jun 28, 2024 - Python
Python tools for automating routine tasks encountered when running quantum chemistry computations.
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Mar 20, 2025 - Python
yadg: yet another datagram
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Feb 2, 2025 - Python
Pynta - an automated workflow for reaction path exploration on metallic surfaces
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Mar 20, 2025 - Python
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
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Mar 11, 2025 - Python
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
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Jan 12, 2021 - Perl
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
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May 9, 2024 - Python
A SKOS vocabulary for catalysis maintained by NFDI4Cat & friends
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Mar 19, 2025 - Just
PyCatKin is a class-based Python toolset for catalysis kinetics calculations. It includes modules for energy span analysis and mean-field microkinetic modelling with ideal reactor models.
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Aug 9, 2022 - Python
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.
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Mar 13, 2025 - Python
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
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Jan 14, 2023 - Python
A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.
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Jan 5, 2025 - Python
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
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Sep 6, 2021 - Python
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
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Jul 8, 2024 - Jupyter Notebook
A Python package to do inverse kinetics modeling
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Dec 23, 2022 - Python
Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data
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Nov 6, 2023 - Jupyter Notebook
Versatile toolkit designed to simplify the preparation and analysis of Kinetic Monte Carlo (KMC) simulations with Zacros.
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Mar 19, 2025 - Python
Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
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Jun 29, 2022 - Jupyter Notebook
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