.gitignore
LICENSE
MANIFEST.in
README.md
requirements.txt
setup.py
Docs/.gitkeep
Docs/Makefile
Docs/conf.py
Docs/index.rst
Docs/source/1_create_training.ipynb
Docs/source/2_test_qml.ipynb
Docs/source/3_predict_model.ipynb
Docs/source/contact.rst
Docs/source/install.rst
Docs/source/qmlearn.api.rst
Docs/source/qmlearn.drivers.rst
Docs/source/qmlearn.io.rst
Docs/source/qmlearn.model.rst
Docs/source/qmlearn.preprocessing.rst
Docs/source/qmlearn.rst
Docs/source/qmlearn.utils.rst
Docs/source/tutorials.rst
Docs/static/custom.css
Docs/static/figure3.png
Docs/static/figures.key
Docs/static/qmlearn.ico
Docs/static/qmlearn.png
Docs/templates/breadcrumbs.html
Docs/templates/footer.html
examples/examples/h2o/0_create_images.ipynb
examples/examples/h2o/1_create_training.ipynb
examples/examples/h2o/2_test_qml.ipynb
examples/examples/h2o/3_predict_model.ipynb
examples/examples/h2o/h2o_md_300_QML_set.hdf5
examples/examples/h2o/h2o_vib.traj
examples/examples/h2o/h2o_vib_QML_set.hdf5
examples/hack_2022/Creating_a_Data_Set_CI.ipynb
examples/hack_2022/Fitting_vext_2rdm_H2.ipynb
examples/test/test_reorder.py
examples/test/test_rotate.py
qmlearn/__init__.py
qmlearn/__main__.py
qmlearn.egg-info/PKG-INFO
qmlearn.egg-info/SOURCES.txt
qmlearn.egg-info/dependency_links.txt
qmlearn.egg-info/requires.txt
qmlearn.egg-info/top_level.txt
qmlearn/api/__init__.py
qmlearn/api/api4ase.py
qmlearn/api/constraints.py
qmlearn/cui/__init__.py
qmlearn/cui/traj2db.py
qmlearn/data/__init__.py
qmlearn/drivers/__init__.py
qmlearn/drivers/core.py
qmlearn/drivers/mol.py
qmlearn/drivers/psi4.py
qmlearn/drivers/pyscf.py
qmlearn/drivers/rotate.py
qmlearn/io/__init__.py
qmlearn/io/core.py
qmlearn/io/hdf5.py
qmlearn/io/model.py
qmlearn/model/__init__.py
qmlearn/model/build.py
qmlearn/model/model.py
qmlearn/preprocessing/__init__.py
qmlearn/preprocessing/vibrations.py
qmlearn/utils/__init__.py
qmlearn/utils/math.py
qmlearn/utils/utils.py
qmlearn/vibrations/__init__.py