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Catalysis Python Packages

Python packages with the GitHub topic catalysis. Sorted by relevance, with stars and monthly downloads.
dgbowl
yadg

yadg: yet another datagram

3K 49 18
QChASM
aarontools

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

3K 59 9
SUNCAT-Center
catlearn

Machine Learning using atomic-scale calculations.

1K 122 68
hprats
zacrostools

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

412 8 4
LopezGroup-ICIQ
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.

276 18 0
nabkh
ascicat

Activity-Stability-Cost Integrated Catalyst Discovery Framework

142 0 0
lcmd-epfl
navicat-mikimo

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

124 15 3
rlaplaza
navicat-spock

Empirical Volcano Plot fitting tool

120 1 1
zadorlab
pynta-flow

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

117 42 16
    • Data from PyPI, GitHub, ClickHouse, and BigQuery