PyRank

Transition State Python Packages

Python packages with the GitHub topic transition-state. Sorted by relevance, with stars and monthly downloads.
aligfellow
graphrc

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

3K 30 2
TrinitroCat
buctoolkit

Batch-upscaled Catalysis Toolkit

1K 5 1
aligfellow
vib-analysis

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

315 30 2
t-0hmura
orca-mlips

MLIP plugins for ORCA ExtTool (UMA, ORB, MACE, AIMNet2)

251 4 0
t-0hmura
g16-mlips

MLIP (Machine Learning Interatomic Potential) plugins for Gaussian 16 External interface.

251 2 2