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dgbowl
yadg

yadg: yet another datagram

4K 49 18
QChASM
aarontools

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

3K 58 9
SUNCAT-Center
catlearn

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

1K 122 68
hprats
zacrostools

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

597 8 4
LopezGroup-ICIQ
gamenet-uq

Graph Neural Network with uncertainty quantification for adsorption energy prediction

236 18 0
zadorlab
pynta-flow

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

104 42 16
lcmd-epfl
navicat-mikimo

microkinetic modeling code for homogeneous catalytic reactions

100 14 3
nabkh
ascicat

Activity-Stability-Cost Integrated Catalyst Discovery Framework

89 0 0
rlaplaza
navicat-spock

Volcano Plot fitting tool

88 1 1
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