PyPI page
License:
MIT License
Summary:
Machine learning models for chemistry and materials science by the FAIR Chemistry team
Latest version:
2.23.0
Required dependencies:
ase
|
ase-db-backends
|
backoff
|
clusterscope
|
e3nn
|
huggingface-hub
|
hydra-core
|
lmdb
|
monty
|
numba
|
numpy
|
nvalchemi-toolkit-ops
|
orjson
|
pyyaml
|
requests
|
scipy
|
setuptools
|
submitit
|
torch
|
torchtnt
|
tqdm
|
wandb
|
websockets
Optional dependencies:
astroid
|
coverage
|
dscribe
|
ipywidgets
|
jupyter-book
|
jupytext
|
pandas
|
pre-commit
|
pyarrow
|
pymatgen
|
pytest
|
pytest-cov
|
quacc
|
ray
|
ruff
|
scikit-image
|
sphinx
|
sphinx-autoapi
|
syrupy
|
torch-dftd
|
torch-sim-atomistic
|
umap-learn
|
vdict
|
x3dase
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