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QChASM
aarontools

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

3K 58 9
patonlab
goodvibes

A python program to compute corrections to thermochemical data from frequency calculations

2K 159 54
VlachosGroup
pmutt

Python Multiscale Thermochemistry Toolbox (pMuTT)

1K 48 25
geem-lab
overreact

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

162 62 10
lmmentel
panthera

Package for calculating thermochemistry with anharmonic corrections

79 6 1
mrodobbe
chemperium

Machine learning for molecular property prediction

76 9 3
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