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CITATION.cff
CODE_OF_CONDUCT.md
CONTRIBUTING.md
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MANIFEST.in
MODEL_CARD.md
README.md
SECURITY.md
environment.yaml
pyproject.toml
setup.py
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data/benchmarks/mpf-TP.xyz
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data/benchmarks/mptrj-highest-stress-1k.xyz
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notebooks/Si2_LA_between_Gamma_and_X.gif
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src/mattersim/applications/batch_relax.py
src/mattersim/applications/moldyn.py
src/mattersim/applications/phonon.py
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src/mattersim/cli/__init__.py
src/mattersim/cli/mattersim_app.py
src/mattersim/cli/applications/__init__.py
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src/mattersim/datasets/dataset.py
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src/mattersim/utils/phonon_utils.py
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