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Author:
Andrea Pellegrini
License:
MIT
Summary:
Automatic Refinement of Conformational Ensemble
Latest version:
1.1.post1
Required dependencies:
ase
|
inquirerpy
|
matplotlib
|
numba
|
numpy
|
scikit-learn
|
scipy
|
sella
|
tabulate
|
textual
Optional dependencies:
aimnet
|
fairchem-core
|
mace-torch
|
pytest
|
skala
|
tblite
|
torch
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