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Author:
Adam M. Krajewski
Summary:
Our version of the NIST-JARVIS ALIGNN optimized in terms of model performance and to some extent reliability, for large-scale deployments over the MPDD infrastructure by Phases Research Lab.
Latest version:
1.3.1.post1
Required dependencies:
dgl
|
jarvis-tools
|
matplotlib
|
natsort
|
numpy
|
pandas
|
pydantic-settings
|
pysmartdl2
|
pyyaml
|
ruamel-yaml
|
scikit-learn
|
scipy
|
spglib
|
torch
|
torchdata
|
tqdm
Optional dependencies:
accelerate
|
ase
|
flake8
|
pycodestyle
|
pydocstyle
|
pyparsing
|
pytorch-ignite
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