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.

2K 30 3
TrinitroCat
buctoolkit

BUCToolkit is a PyTorch-based high-performance AI4Science software package of computational chemistry,

488 5 1
aligfellow
vib-analysis

DEPRECIATED - renamed to graphRC.

384 30 3
t-0hmura
orca-mlips

MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.

351 4 0
t-0hmura
g16-mlips

MLIP plugins for Gaussian16 External (UMA, ORB, MACE, AIMNet2)

285 2 2