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Author:
Reto Stamm
Summary:
Reaction-pathway explorer for catalyst surfaces with ML interatomic potentials: reaction networks, NEB barriers, and cross-model uncertainty.
Latest version:
0.13.0
Required dependencies:
ase
|
matplotlib
|
networkx
|
numpy
|
pyyaml
|
rdkit
|
scipy
Optional dependencies:
chgnet
|
fairchem-core
|
mace-torch
|
nvidia-cuda-nvrtc-cu12
|
pytest
|
pytest-cov
|
ruff
|
snakemake
|
tensorpotential
|
torch
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