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aligfellow
graphrc

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

3K 29 1
TrinitroCat
buctoolkit

Batch-upscaled Catalysis Toolkit

2K 5 1
aligfellow
vib-analysis

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

338 29 1
t-0hmura
orca-mlips

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

281 4 0
t-0hmura
g16-mlips

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

253 2 2