Catalysis Python Packages

yadg

yadg: yet another datagram

aarontools

Python tools for automating routine tasks encountered when running quantum chemistry computations.

chemdiagrams

Tools for the creation of reaction energy diagrams

catlearn

A machine learning environment for atomic-scale modeling in surface science and catalysis.

zacrostools

Versatile toolkit designed to simplify the preparation and analysis of Kinetic Monte Carlo (KMC) simulations with Zacros.

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.

navicat-mikimo

A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.

navicat-spock

Volcano Plot fitting tool

pynta-flow

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

ascicat

Activity-Stability-Cost Integrated Catalyst Discovery Framework