Catalysis Python Packages

yadg

yadg: yet another datagram

aarontools

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

catlearn

Machine Learning using atomic-scale calculations.

zacrostools

A collection of tools for the preparation of input files for 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.

ascicat

Activity-Stability-Cost Integrated Catalyst Discovery Framework

navicat-mikimo

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

navicat-spock

Empirical Volcano Plot fitting tool

pynta-flow

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