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Author:
Ewan Wallace
Summary:
Batched optimisation algorithms for neural network potential driven molecular dynamics.
Latest version:
0.0.12
Required dependencies:
ase
|
boto3
|
cuequivariance-torch
|
loguru
|
mace-torch
|
numpy
|
rdkit
|
torch
|
torch-cluster
|
torch-geometric
|
universal-pathlib
Optional dependencies:
pre-commit
|
pytest
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