PyRank

Transition State Python Packages

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

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

5K 32 3
LouieSlocombe
reactiontools

A centralised set of tools for looking at TS and NEB calculations

731 1 0
t-0hmura
orca-mlips

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

536 5 0
t-0hmura
g16-mlips

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

527 2 2
TrinitroCat
buctoolkit

Batch-upscaled Catalysis Toolkit

356 8 2
aligfellow
vib-analysis

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

202 34 3