LICENSE-APACHE
LICENSE-MIT
MANIFEST.in
README.md
pyproject.toml
setup.py
Images/diagram.png
Images/molpipx_diagram.png
Images/molpipx_logo.png
molpipx/__init__.py
molpipx/load_pip.py
molpipx/pip_anisotropic_flax.py
molpipx/pip_flax.py
molpipx/pip_generator.py
molpipx/pipgp_flax.py
molpipx/pipnn_flax.py
molpipx/trainig_anisotropic_model.py
molpipx/training_linear_model.py
molpipx/utils.py
molpipx/utils_gradients.py
molpipx/utils_training.py
molpipx.egg-info/PKG-INFO
molpipx.egg-info/SOURCES.txt
molpipx.egg-info/dependency_links.txt
molpipx.egg-info/requires.txt
molpipx.egg-info/top_level.txt
molpipx/data/__init__.py
molpipx/data/loader.py
molpipx/data/Acetaldehyde/Acetaldehyde_singlet.xyz
molpipx/data/CH2O/load_data_CH2O.py
molpipx/data/CH2O/monomials_2_1_1_6.py
molpipx/data/CH2O/polynomials_2_1_1_6.py
molpipx/data/CH2O/regions_datasets_only_energies/01_min.xyz
molpipx/data/CH2O/regions_datasets_only_energies/02_cis.xyz
molpipx/data/CH2O/regions_datasets_only_energies/03_trans.xyz
molpipx/data/DDEthanol/Test_Energy_data.xyz
molpipx/data/DDEthanol/Train_data_50000.xyz
molpipx/data/DDEthanol/load_data_ddethanol.py
molpipx/data/DDEthanol/PIP_deg_2/monomials_ddethanol_p2.py
molpipx/data/DDEthanol/PIP_deg_2/polynomials_ddethanol_p2.py
molpipx/data/Ethanol/Ethanol.xyz
molpipx/data/Ethanol/main.py
molpipx/data/Methane/Methane.xyz
molpipx/data/Methane/PIP_deg_3/monomials_deg_3.py
molpipx/data/Methane/PIP_deg_3/polynomials_deg_3.py
molpipx/data/Methane/PIP_deg_4/monomials_deg_4.py
molpipx/data/Methane/PIP_deg_4/polynomials_deg_4.py
molpipx/data/Methane/PIP_deg_5/monomials_deg_5.py
molpipx/data/Methane/PIP_deg_5/polynomials_deg_5.py
molpipx/data/Methane/PIP_deg_6/monomials_deg_6.py
molpipx/data/Methane/PIP_deg_6/polynomials_deg_6.py
molpipx/msa_files/__init__.py
molpipx/msa_files/molecule_A2/__init__.py
molpipx/msa_files/molecule_A2/monomials_MOL_2_3.py
molpipx/msa_files/molecule_A2/monomials_MOL_2_4.py
molpipx/msa_files/molecule_A2/monomials_MOL_2_5.py
molpipx/msa_files/molecule_A2/monomials_MOL_2_6.py
molpipx/msa_files/molecule_A2/monomials_MOL_2_7.py
molpipx/msa_files/molecule_A2/monomials_MOL_2_8.py
molpipx/msa_files/molecule_A2/msa_2_files.zip
molpipx/msa_files/molecule_A2/polynomials_MOL_2_3.py
molpipx/msa_files/molecule_A2/polynomials_MOL_2_4.py
molpipx/msa_files/molecule_A2/polynomials_MOL_2_5.py
molpipx/msa_files/molecule_A2/polynomials_MOL_2_6.py
molpipx/msa_files/molecule_A2/polynomials_MOL_2_7.py
molpipx/msa_files/molecule_A2/polynomials_MOL_2_8.py
molpipx/msa_files/molecule_A2/test.py
molpipx/msa_files/molecule_A2/msa_2_files/MOL_2_3.BAS
molpipx/msa_files/molecule_A2/msa_2_files/MOL_2_3.FOC
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molpipx/msa_files/molecule_A2B2C/__init__.py
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molpipx/msa_files/molecule_A2BC/__init__.py
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molpipx/msa_files/molecule_A2BCD/__init__.py
molpipx/msa_files/molecule_A2BCD/monomials_MOL_2_1_1_1_3.py
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