Search Packages

yadg

yadg: yet another datagram

aarontools

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

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

Graph Neural Network with uncertainty quantification for adsorption energy prediction

pynta-flow

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

navicat-mikimo

microkinetic modeling code for homogeneous catalytic reactions

ascicat

Activity-Stability-Cost Integrated Catalyst Discovery Framework

navicat-spock

Volcano Plot fitting tool