Catalysis Python 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.

chemdiagrams

Python package for the creation of publication-quality reaction energy diagrams with Matplotlib.

zacrostools

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

operandomerge

Synchronize heterogeneous experimental instrument data onto one auditable timeline.

reactorcheck

Unit-aware reaction metrics and QC for catalytic reactor and GC data.

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.

tpxlab

Reproducible analysis and global deconvolution of TPR, TPD and TPO data.

ftproductlab

Reproducible Fischer–Tropsch product-distribution and ASF analysis

mfcblend

Vendor-neutral catalytic reactor gas-feed planning with MFC constraints.

kineticheck

Explicit transport-limitation screening for heterogeneous catalytic kinetics

impregcalc

Reproducible supported-catalyst impregnation recipe calculations.

navicat-spock

Empirical Volcano Plot fitting tool

navicat-mikimo

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

pynta-flow

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