CHANGELOG.md
CITATION.cff
DECAF_logo_small.png
LICENSE
MANIFEST.in
README.md
pyproject.toml
docs/Makefile
docs/make.bat
docs/source/conf.py
docs/source/decaf.rst
docs/source/index.rst
docs/source/tutorial.rst
docs/source/tutorial_class_obj.rst
docs/source/tutorial_clustering.rst
docs/source/tutorial_descriptor.rst
docs/source/tutorial_embedding.rst
docs/source/tutorial_faq.rst
docs/source/tutorial_initialization.rst
docs/source/tutorial_out_of_sample.rst
docs/source/tutorial_overview.rst
docs/source/_static/custom.css
docs/source/figures/1_blob.png
docs/source/figures/1_blob_distribution.png
docs/source/figures/2_blob.png
docs/source/figures/2_blob_distribution.png
docs/source/figures/PAH_anthracene.png
docs/source/figures/PAH_anthracene_color.png
docs/source/figures/PAH_anthracene_color_less.png
docs/source/figures/PAH_benzene.png
docs/source/figures/PAH_benzene_color.png
docs/source/figures/PAH_benzene_color_less.png
docs/source/figures/PAH_naphthalene.png
docs/source/figures/PAH_naphthalene_color.png
docs/source/figures/PAH_naphthalene_color_less.png
docs/source/figures/PAH_phenanthren.png
docs/source/figures/PAH_tetracene.png
docs/source/figures/PCA_Bandwidth.png
docs/source/figures/embedded_colored.png
docs/source/figures/embedded_colored_less.png
docs/source/figures/embedded_monochrome.png
docs/source/figures/out_of_cluster_PAH_phenanthren_color.png
docs/source/figures/out_of_cluster_PAH_tetracene_color.png
docs/source/figures/out_of_sample_embedded_colored.png
docs/source/figures/out_of_sample_embedded_monochrome.png
examples/sample_code.ipynb
examples/Structures/PAH_anthracene.con
examples/Structures/PAH_benzene.con
examples/Structures/PAH_graphene.con
examples/Structures/PAH_naphthalene.con
examples/Structures/PAH_phenanthren.con
examples/Structures/PAH_tetracene.con
examples/Structures/Pd_100.con
examples/Structures/Pd_111.con
examples/Structures/Pd_211.con
examples/Structures/Pd_Structured_100.con
examples/Structures/Pd_Structured_111.con
examples/Structures/Pd_nanoparticle.con
src/decaf/__init__.py
src/decaf/decaf.py
src/fhi_decaf.egg-info/PKG-INFO
src/fhi_decaf.egg-info/SOURCES.txt
src/fhi_decaf.egg-info/dependency_links.txt
src/fhi_decaf.egg-info/requires.txt
src/fhi_decaf.egg-info/top_level.txt
tests/test_ci.py