PyPI page
Home page
Author:
R. Laplaza
License:
MIT
Summary:
Global optimization of atomic clusters using ASE with Basin Hopping and Genetic Algorithms, MLIP calculators (MACE, UMA, UPET), surface/adsorbate workflows, and NEB transition-state search.
Latest version:
0.9.1
Required dependencies:
ase
|
ase-ga
|
numpy
|
scipy
|
tqdm
Optional dependencies:
e3nn
|
fairchem-core
|
mace-torch
|
metatomic-torchsim
|
nvalchemi-toolkit-ops
|
nvidia-nccl-cu12
|
pre-commit
|
psutil
|
pytest
|
pytest-cov
|
pytest-timeout
|
pytest-xdist
|
ruff
|
torch
|
torch-sim-atomistic
|
upet
Downloads last day:
1
Downloads last week:
38
Downloads last month:
242
7-day smoothing