A machine learning environment for atomic-scale modeling in surface science and catalysis.
Python tools for automating routine tasks encountered when running quantum chemistry computations.
yadg: yet another datagram
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
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.
AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with SvelteKit frontend and FastAPI Python backend. Drives VASP, ORCA, CP2K, QE, GPAW, DFTB+, SIESTA, LAMMPS.
A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
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.
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
Versatile toolkit designed to simplify the preparation and analysis of Kinetic Monte Carlo (KMC) simulations with Zacros.
A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.
Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib
Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data
Add a description, image, and links to the catalysis topic page so that developers can more easily learn about it.
To associate your repository with the catalysis topic, visit your repo's landing page and select "manage topics."