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MANIFEST.in
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pyproject.toml
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devtool/format_sources.py
devtool/release_new_version.md
devtool/update_version.py
docs/Makefile
docs/README.txt
docs/generate_apidoc.py
docs/kim.log
docs/kliff.log
docs/make.bat
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docs/source/command_line.rst
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docs/source/contributing_guide.rst
docs/source/faq.rst
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docs/source/installation.rst
docs/source/theory.rst
docs/source/tutorials.rst
docs/source/apidoc/kliff.analyzers.rst
docs/source/apidoc/kliff.atomic_data.rst
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docs/source/apidoc/kliff.error.rst
docs/source/apidoc/kliff.log.rst
docs/source/apidoc/kliff.loss.rst
docs/source/apidoc/kliff.models.rst
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examples/README.txt
examples/SiC_training_set.tar.gz
examples/Si_training_set.tar.gz
examples/Si_training_set_4_configs.tar.gz
examples/eg_Fisher_info_kim_SW.py
examples/eg_RMSE_analysis_kim_SW.py
examples/eg_RMSE_analysis_nn.py
examples/eg_continue_nn_Si.py
examples/example_kim_SW_Si.py
examples/example_lennard_jones.py
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examples/example_nn_SiC.py
examples/multiple_calculators.py
kliff/__init__.py
kliff/atomic_data.py
kliff/error.py
kliff/log.py
kliff/loss.py
kliff/nn.py
kliff/parallel.py
kliff/utils.py
kliff.egg-info/PKG-INFO
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kliff/analyzers/rmse.py
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kliff/calculators/calculator.py
kliff/calculators/calculator_torch.py
kliff/cmdline/__init__.py
kliff/cmdline/cli.py
kliff/cmdline/dataset.py
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kliff/dataset/__init__.py
kliff/dataset/dataset.py
kliff/dataset/dataset_torch.py
kliff/dataset/extxyz.py
kliff/descriptors/__init__.py
kliff/descriptors/descriptor.py
kliff/descriptors/bispectrum/__init__.py
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kliff/descriptors/bispectrum/helper.cpp
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kliff/descriptors/symmetry_function/__init__.py
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kliff/descriptors/symmetry_function/helper.hpp
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kliff/models/__init__.py
kliff/models/kim.py
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kliff/models/model.py
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kliff/models/parameter.py
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kliff/neighbor/neighbor.py
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kliff/neighbor/neighbor_list.h
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tests/calculators/test_calculator.py
tests/configs_extxyz/Si.xyz
tests/configs_extxyz/MoS2/MoS2_energy.xyz
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tests/configs_extxyz/MoS2/MoS2_energy_forces_stress.xyz
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