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Author:
None
License:
MIT
Summary:
Global optimization of atomic clusters using ASE with Basin Hopping and Genetic Algorithms, MLIP calculators (MACE, UMA), surface/adsorbate workflows, and NEB transition-state search.
Latest version:
0.4.0
Required dependencies:
ase
|
ase-ga
|
numpy
|
scipy
|
tqdm
Optional dependencies:
e3nn
|
fairchem-core
|
mace-torch
|
nvalchemi-toolkit-ops
|
nvidia-nccl-cu12
|
pre-commit
|
psutil
|
pytest
|
pytest-cov
|
pytest-xdist
|
ruff
|
torch
|
torch-sim-atomistic
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