├── .codecov.yml ├── .github ├── CONTRIBUTING.md ├── PULL_REQUEST_TEMPLATE.md └── workflows │ └── unittest.yml ├── .gitignore ├── .lgtm.yml ├── .travis.yml ├── CODE_OF_CONDUCT.md ├── LICENSE ├── README.md ├── appveyor.yml ├── bin └── neuralxc ├── devtools ├── README.md ├── conda-envs │ └── test_env.yaml ├── conda-recipe │ ├── bld.bat │ ├── build.sh │ └── meta.yaml ├── scripts │ └── create_conda_env.py └── travis-ci │ └── before_install.sh ├── docs ├── CLI.rst ├── Makefile ├── README.md ├── _static │ ├── README.md │ ├── architecture.png │ ├── iterative.png │ └── neuralxc.png ├── _templates │ └── README.md ├── conf.py ├── filetypes.rst ├── index.rst ├── input.rst ├── installation.rst ├── make.bat ├── projector.rst ├── quickstart.rst ├── selfconsistent.rst └── symmetrizer.rst ├── examples ├── README.md ├── configs │ ├── MOB-ML │ │ ├── .tmp.xyz │ │ ├── 10_5 │ │ │ ├── ethane.csv │ │ │ └── propane.csv │ │ ├── 50_20 │ │ │ ├── ethane.csv │ │ │ └── propane.csv │ │ ├── README.md │ │ ├── acetylene.xyz │ │ ├── ethylene.xyz │ │ └── propene.xyz │ ├── NXC-W01 │ │ ├── 2b_testing │ │ │ ├── ts-ccpol.csv │ │ │ ├── ts-pimd-run105.csv │ │ │ ├── ts-pimd-run107.csv │ │ │ └── ts-stationary.csv │ │ ├── 3b_testing.csv │ │ ├── 3b_training.csv │ │ ├── README.md │ │ ├── dimers_training.xyz │ │ ├── fetch_data.sh │ │ ├── monomers_testing.xyz │ │ ├── monomers_training.traj │ │ └── monomers_training.xyz │ ├── README.md │ ├── densities │ │ └── structures.xyz │ ├── s66 │ │ └── README.md │ └── sGDML │ │ ├── README.md │ │ ├── benzene │ │ ├── 10.csv │ │ ├── 100.csv │ │ ├── 20.csv │ │ ├── 250.csv │ │ ├── 50.csv │ │ └── 500.csv │ │ ├── ethanol │ │ ├── 10.csv │ │ ├── 100.csv │ │ ├── 20.csv │ │ ├── 250.csv │ │ ├── 50.csv │ │ └── 500.csv │ │ ├── fetch_data.sh │ │ ├── malonaldehyde │ │ ├── 10.csv │ │ ├── 100.csv │ │ ├── 20.csv │ │ ├── 250.csv │ │ ├── 50.csv │ │ └── 500.csv │ │ ├── toluene │ │ ├── 10.csv │ │ ├── 100.csv │ │ ├── 20.csv │ │ ├── 250.csv │ │ ├── 50.csv │ │ └── 500.csv │ │ └── water │ │ ├── 10.csv │ │ ├── 100.csv │ │ ├── 20.csv │ │ ├── 250.csv │ │ ├── 3.csv │ │ ├── 5.csv │ │ └── 50.csv ├── example_scripts │ └── train_model │ │ ├── README.md │ │ ├── basis_sgdml_benzene.json │ │ ├── hyperparameters.json │ │ ├── test_subset.csv │ │ └── train_benzene.sh ├── inputs │ ├── fdf │ │ ├── intragroup.fdf │ │ ├── md_300K.fdf │ │ ├── mob_ml.fdf │ │ ├── nxcw01_qz.fdf │ │ ├── s66.fdf │ │ └── sgdml.fdf │ ├── hyper │ │ └── hyperparameters.json │ ├── ml_basis │ │ ├── .basis_sgdml_benzene.json.swp │ │ ├── basis_mob_ml.json │ │ ├── basis_nxcw01.json │ │ ├── basis_sgdml_benzene.json │ │ ├── basis_sgdml_ethanol.json │ │ ├── basis_sgdml_malonaldehyde.json │ │ ├── basis_sgdml_toluene.json │ │ └── basis_sgdml_water.json │ └── psf │ │ ├── C.psf │ │ ├── F.psf │ │ ├── H.psf │ │ ├── N.psf │ │ ├── O.psf │ │ ├── S.psf │ │ └── Si.psf ├── models │ ├── Intragroup │ │ └── model │ │ │ └── pipeline.pckl │ ├── MOB-ML │ │ ├── 20_50 │ │ │ └── pipeline.pckl │ │ ├── 5_10 │ │ │ └── pipeline.pckl │ │ └── README.md │ ├── NXC-W01 │ │ ├── model │ │ │ └── pipeline.pckl │ │ ├── nxc_w01.jit │ │ │ ├── basis_H │ │ │ ├── basis_O │ │ │ ├── projector_H │ │ │ ├── projector_O │ │ │ ├── xc_H │ │ │ └── xc_O │ │ └── nxc_w01_radial.jit │ │ │ ├── basis_H │ │ │ ├── basis_O │ │ │ ├── projector_H │ │ │ ├── projector_O │ │ │ ├── xc_H │ │ │ └── xc_O │ ├── README.md │ └── sGDML │ │ ├── benzene │ │ └── pipeline.pckl │ │ ├── ethanol │ │ └── pipeline.pckl │ │ ├── malonaldehyde │ │ └── pipeline.pckl │ │ ├── toluene │ │ └── pipeline.pckl │ │ └── water │ │ └── pipeline.pckl ├── quickstart │ ├── config.json │ ├── config_with_model.json │ ├── hyperparameters.json │ ├── more_testing.xyz │ ├── quickstart-basis │ ├── testing.xyz │ └── training_structures.xyz └── scripts │ ├── apply_subset.py │ ├── fix_paths.py │ └── merge_trajs.py ├── install.sh ├── neuralxc.png ├── neuralxc ├── __init__.py ├── _version.py ├── base │ ├── __init__.py │ └── base.py ├── config.py ├── constants.py ├── data │ ├── README.md │ ├── hyper.json │ ├── pre_pyscf.json │ └── pre_siesta.json ├── datastructures │ ├── __init__.py │ └── hdf5.py ├── drivers │ ├── __init__.py │ ├── data.py │ ├── model.py │ └── other.py ├── engines │ ├── __init__.py │ ├── cp2k.py │ ├── engine.py │ └── siesta.py ├── formatter.py ├── ml │ ├── __init__.py │ ├── network.py │ ├── pipeline.py │ ├── transformer.py │ └── utils.py ├── neuralxc.py ├── preprocessor │ ├── __init__.py │ ├── driver.py │ └── preprocessor.py ├── projector │ ├── __init__.py │ ├── gaussian.py │ ├── polynomial.py │ ├── projector.py │ └── pyscf.py ├── pyscf │ ├── __init__.py │ └── pyscf.py ├── symmetrizer │ ├── __init__.py │ └── symmetrizer.py ├── tests │ ├── __init__.py │ ├── basis-test │ ├── benzene_test │ │ ├── V_benzene.npy │ │ ├── benzene.DRHO │ │ ├── benzene.RHOXC │ │ ├── benzene.jit │ │ │ ├── basis_C │ │ │ ├── basis_H │ │ │ ├── projector_C │ │ │ ├── projector_H │ │ │ ├── xc_C │ │ │ └── xc_H │ │ ├── benzene.xyz │ │ ├── benzene │ │ │ └── pipeline.pckl │ │ ├── dbenzene │ │ │ └── pipeline.pckl │ │ └── forces_benzene.npy │ ├── driver_data │ │ ├── basis-test │ │ ├── benzene_small.traj │ │ ├── data.hdf5 │ │ ├── for_testing.tar │ │ ├── hyper.json │ │ ├── model │ │ │ └── pipeline.pckl │ │ ├── model_old │ │ │ └── pipeline.pckl │ │ ├── pre.json │ │ ├── pre_hint.json │ │ ├── pre_rad.json │ │ ├── pre_sc.json │ │ ├── pre_sc_ga_ana.json │ │ ├── pre_sc_ga_ana_f.json │ │ ├── pre_sc_ga_rad.json │ │ ├── pre_sc_ga_rad_f.json │ │ ├── pre_sc_or_rad.json │ │ ├── results.traj │ │ ├── sets.inp │ │ ├── testing.traj │ │ └── water.traj │ ├── h2o.RHO │ ├── h2o_dens.pckl │ ├── h2o_gaussian_rep.pckl │ ├── h2o_rad.pckl │ ├── h2o_rep.pckl │ ├── h2o_rot0.pckl │ ├── h2o_rot1.pckl │ ├── h2o_rot2.pckl │ ├── h2o_sym_bispectrum.pckl │ ├── h2o_sym_casimir.pckl │ ├── ml_data.npy │ ├── monomers_training.traj │ ├── my_box_ref.npy │ ├── pca1.pckl │ ├── pre.json │ ├── rad_energy.npy │ ├── rotated_synthetic.pckl │ ├── scaler.pckl │ ├── test_drivers.py │ ├── test_neuralxc.py │ ├── test_projectors.py │ 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