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Author:
None
License:
CC-BY 4.0
Summary:
Path Optimization with a Continuous Representation Neural Network (popcornn) optimizes molecular reaction paths along analytic and MLIP potentials.
Latest version:
0.1.0
Required dependencies:
ase
|
fairchem-core
|
matplotlib
|
numpy
|
pytest
|
pytest-cov
|
pyyaml
|
torch
|
torch_geometric
|
torchpathdiffeq
|
tqdm
Optional dependencies:
cairosvg
|
mkdocs-gen-files
|
mkdocs-literate-nav
|
mkdocs-material
|
mkdocstrings
|
pillow
|
pytest
|
pytest-cov
|
ruff
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