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Author:
None
License:
MIT License
Copyright (c) 2024 LopezGroup-ICIQ
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated do...
Summary:
Graph Neural Network with uncertainty quantification for adsorption energy prediction
Latest version:
0.1.3
Required dependencies:
ase
|
matplotlib
|
networkx
|
numpy
|
pandas
|
rdkit
|
scikit-learn
|
scipy
|
seaborn
|
torch
|
torch_geometric
|
tqdm
Optional dependencies:
codecov
|
coverage
|
flake8
|
pytest
|
pytest-cov
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