MANIFEST.in
README.md
setup.py
bin/kliff
docs/Makefile
docs/README.txt
docs/generate_apidoc.py
docs/make.bat
docs/rtd_requirements.txt
docs/source/changelog.rst
docs/source/command_line.rst
docs/source/conf.py
docs/source/contributing_guide.rst
docs/source/faq.rst
docs/source/index.rst
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
docs/source/apidoc/kliff.calculators.rst
docs/source/apidoc/kliff.dataset.rst
docs/source/apidoc/kliff.descriptors.rst
docs/source/apidoc/kliff.error.rst
docs/source/apidoc/kliff.log.rst
docs/source/apidoc/kliff.loss.rst
docs/source/apidoc/kliff.models.rst
docs/source/apidoc/kliff.neighbor.rst
docs/source/apidoc/kliff.nn.rst
docs/source/apidoc/kliff.parallel.rst
docs/source/apidoc/kliff.rst
docs/source/apidoc/kliff.utils.rst
docs/source/auto_examples/auto_examples_jupyter.zip
docs/source/auto_examples/auto_examples_python.zip
docs/source/auto_examples/example_kim_SW_Si.ipynb
docs/source/auto_examples/example_kim_SW_Si.py
docs/source/auto_examples/example_kim_SW_Si.py.md5
docs/source/auto_examples/example_kim_SW_Si.rst
docs/source/auto_examples/example_kim_SW_Si_codeobj.pickle
docs/source/auto_examples/example_lennard_jones.ipynb
docs/source/auto_examples/example_lennard_jones.py
docs/source/auto_examples/example_lennard_jones.py.md5
docs/source/auto_examples/example_lennard_jones.rst
docs/source/auto_examples/example_lennard_jones_codeobj.pickle
docs/source/auto_examples/example_linear_regression.ipynb
docs/source/auto_examples/example_linear_regression.py
docs/source/auto_examples/example_linear_regression.py.md5
docs/source/auto_examples/example_linear_regression.rst
docs/source/auto_examples/example_linear_regression_codeobj.pickle
docs/source/auto_examples/example_nn_Si.ipynb
docs/source/auto_examples/example_nn_Si.py
docs/source/auto_examples/example_nn_Si.py.md5
docs/source/auto_examples/example_nn_Si.rst
docs/source/auto_examples/example_nn_SiC.ipynb
docs/source/auto_examples/example_nn_SiC.py
docs/source/auto_examples/example_nn_SiC.py.md5
docs/source/auto_examples/example_nn_SiC.rst
docs/source/auto_examples/example_nn_SiC_codeobj.pickle
docs/source/auto_examples/example_nn_Si_codeobj.pickle
docs/source/auto_examples/index.rst
docs/source/auto_examples/sg_execution_times.rst
docs/source/auto_examples/images/thumb/sphx_glr_example_kim_SW_Si_thumb.png
docs/source/auto_examples/images/thumb/sphx_glr_example_lennard_jones_thumb.png
docs/source/auto_examples/images/thumb/sphx_glr_example_linear_regression_thumb.png
docs/source/auto_examples/images/thumb/sphx_glr_example_nn_SiC_thumb.png
docs/source/auto_examples/images/thumb/sphx_glr_example_nn_Si_thumb.png
docs/source/howto/howto.rst
docs/source/howto/install_kim_model.rst
docs/source/howto/new_model.rst
docs/source/howto/parallelize.rst
docs/source/howto/save_load_model.rst
docs/source/img/logo.jpg
docs/source/modules/calculators.rst
docs/source/modules/dataset.rst
docs/source/modules/descriptors.rst
docs/source/modules/loss.rst
docs/source/modules/models.rst
docs/source/modules/modules.rst
examples/README.txt
examples/Si_training_set.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
examples/example_linear_regression.py
examples/example_nn_Si.py
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
kliff.egg-info/SOURCES.txt
kliff.egg-info/dependency_links.txt
kliff.egg-info/not-zip-safe
kliff.egg-info/requires.txt
kliff.egg-info/top_level.txt
kliff/analyzers/__init__.py
kliff/analyzers/fisher.py
kliff/analyzers/rmse.py
kliff/calculators/__init__.py
kliff/calculators/calculator.py
kliff/calculators/calculator_torch.py
kliff/cmdline/__init__.py
kliff/cmdline/dataset.py
kliff/cmdline/model.py
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
kliff/descriptors/bispectrum/bispectrum.cpp
kliff/descriptors/bispectrum/bispectrum.hpp
kliff/descriptors/bispectrum/bispectrum.py
kliff/descriptors/bispectrum/bispectrum_bind.cpp
kliff/descriptors/bispectrum/helper.cpp
kliff/descriptors/bispectrum/helper.hpp
kliff/descriptors/symmetry_function/__init__.py
kliff/descriptors/symmetry_function/helper.cpp
kliff/descriptors/symmetry_function/helper.hpp
kliff/descriptors/symmetry_function/sym_fn.cpp
kliff/descriptors/symmetry_function/sym_fn.hpp
kliff/descriptors/symmetry_function/sym_fn.py
kliff/descriptors/symmetry_function/sym_fn_bind.cpp
kliff/models/__init__.py
kliff/models/kim.py
kliff/models/lennard_jones.py
kliff/models/linear_regression.py
kliff/models/model.py
kliff/models/model_torch.py
kliff/models/neural_network.py
kliff/models/parameter.py
kliff/neighbor/__init__.py
kliff/neighbor/helper.hpp
kliff/neighbor/neighbor.py
kliff/neighbor/neighbor_list.cpp
kliff/neighbor/neighbor_list.h
kliff/neighbor/neighbor_list_bind.cpp
tests/test_neighbor.py
tests/test_parallel.py
tests/test_scipy_optimize.py
tests/calculators/test_calculator.py
tests/configs_extxyz/Si.xyz
tests/configs_extxyz/MoS2/MoS2_energy.xyz
tests/configs_extxyz/MoS2/MoS2_energy_forces.xyz
tests/configs_extxyz/MoS2/MoS2_energy_forces_stress.xyz
tests/configs_extxyz/Si_4/Si_T300_step_0.xyz
tests/configs_extxyz/Si_4/Si_T300_step_1.xyz
tests/configs_extxyz/Si_4/Si_T300_step_2.xyz
tests/configs_extxyz/Si_4/Si_T300_step_3.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i0_j0.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i0_j1.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i0_j2.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i0_j3.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i0_j4.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i0_j5.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i1_j1.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i1_j2.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i1_j3.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i1_j4.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i1_j5.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i2_j2.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i2_j3.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i2_j4.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i2_j5.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i3_j3.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i3_j4.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i3_j5.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i4_j4.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i4_j5.xyz
tests/configs_extxyz/bilayer_graphene/bilayer_sep3.36_i5_j5.xyz
tests/dataset/test_extxyz.py
tests/descriptors/test_bispectrum.py
tests/descriptors/test_descriptor.py
tests/descriptors/test_symmetry_function.py
tests/models/test_kim.py
tests/models/test_lennard_jones.py
tests/models/test_parameter.py
utils/format_sources.py
utils/update_version.py