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

Pynta - an automated workflow for reaction path exploration on metallic surfaces

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion

A SKOS vocabulary for catalysis maintained by NFDI4Cat & friends

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.

HTMACat-kit

A program for the electrostatic catalysis of chemical rections. MANULS finds the smallest electric field that removes the reaction barrier.

Computational High-Entropy Alloy Tools

Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.

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.

Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models

A Python package to do inverse kinetics modeling

Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data

Scripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"

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

First order Temperature Programmed Desorption analysis package