LICENSE.txt
README.md
setup.py
src/MLatom/AIQM1.py
src/MLatom/LICENSE.CC-BY-NC-ND-4.0
src/MLatom/ML_NEA.py
src/MLatom/MLatom.py
src/MLatom/MLatomF
src/MLatom/MLtasks.py
src/MLatom/README
src/MLatom/__init__.py
src/MLatom/aiqm1_model
src/MLatom/args_class.py
src/MLatom/calculator.py
src/MLatom/cs.so
src/MLatom/doc.py
src/MLatom/geomopt.py
src/MLatom/header.py
src/MLatom/interface_MLatomF.py
src/MLatom/mlatom-gui.py
src/MLatom/mlatom_gui.py
src/MLatom/ref.json
src/MLatom/shell_cmd.py
src/MLatom/sliceData.py
src/MLatom/stopper.py
src/MLatom/thermo.py
src/MLatom.egg-info/PKG-INFO
src/MLatom.egg-info/SOURCES.txt
src/MLatom.egg-info/dependency_links.txt
src/MLatom.egg-info/entry_points.txt
src/MLatom.egg-info/requires.txt
src/MLatom.egg-info/top_level.txt
src/MLatom/MLatomF_src/A_KRR.f90
src/MLatom/MLatomF_src/A_KRR_kernel.f90
src/MLatom/MLatomF_src/D_CoulombMatrix.f90
src/MLatom/MLatomF_src/D_ID.f90
src/MLatom/MLatomF_src/D_rel2eq.f90
src/MLatom/MLatomF_src/MLatomF.f90
src/MLatom/MLatomF_src/MLatomFInfo.f90
src/MLatom/MLatomF_src/MLmodel.f90
src/MLatom/MLatomF_src/Makefile
src/MLatom/MLatomF_src/Makefile.intel
src/MLatom/MLatomF_src/__init__.py
src/MLatom/MLatomF_src/analyze.f90
src/MLatom/MLatomF_src/constants.f90
src/MLatom/MLatomF_src/cs.cpp
src/MLatom/MLatomF_src/dataset.f90
src/MLatom/MLatomF_src/mathUtils.f90
src/MLatom/MLatomF_src/molDescr.f90
src/MLatom/MLatomF_src/optionsModule.f90
src/MLatom/MLatomF_src/precision.f90
src/MLatom/MLatomF_src/recover.sh
src/MLatom/MLatomF_src/sampling.f90
src/MLatom/MLatomF_src/statistics.f90
src/MLatom/MLatomF_src/stopper.f90
src/MLatom/MLatomF_src/strings.f90
src/MLatom/MLatomF_src/timing.f90
src/MLatom/MLatomF_src/types.f90
src/MLatom/aiqm1_model/__init__.py
src/MLatom/aiqm1_model/aiqm1_cc_cv0.pt
src/MLatom/aiqm1_model/aiqm1_cc_cv1.pt
src/MLatom/aiqm1_model/aiqm1_cc_cv2.pt
src/MLatom/aiqm1_model/aiqm1_cc_cv3.pt
src/MLatom/aiqm1_model/aiqm1_cc_cv4.pt
src/MLatom/aiqm1_model/aiqm1_cc_cv5.pt
src/MLatom/aiqm1_model/aiqm1_cc_cv6.pt
src/MLatom/aiqm1_model/aiqm1_cc_cv7.pt
src/MLatom/aiqm1_model/aiqm1_dft_cv0.pt
src/MLatom/aiqm1_model/aiqm1_dft_cv1.pt
src/MLatom/aiqm1_model/aiqm1_dft_cv2.pt
src/MLatom/aiqm1_model/aiqm1_dft_cv3.pt
src/MLatom/aiqm1_model/aiqm1_dft_cv4.pt
src/MLatom/aiqm1_model/aiqm1_dft_cv5.pt
src/MLatom/aiqm1_model/aiqm1_dft_cv6.pt
src/MLatom/aiqm1_model/aiqm1_dft_cv7.pt
src/MLatom/documentation/__init__.py
src/MLatom/documentation/installation.txt
src/MLatom/example/E_FCI_451.dat
src/MLatom/example/E_UHF_451.dat
src/MLatom/example/R_451.dat
src/MLatom/example/__init__.py
src/MLatom/example/isubtrain.dat
src/MLatom/example/itest.dat
src/MLatom/example/itrain.dat
src/MLatom/example/ivalidate.dat
src/MLatom/example/mlatom.inp
src/MLatom/example/mlatom.saved
src/MLatom/example/test.sh
src/MLatom/interfaces/__init__.py
src/MLatom/interfaces/DeePMDkit/DP_inference.py
src/MLatom/interfaces/DeePMDkit/__init__.py
src/MLatom/interfaces/DeePMDkit/interface_DeePMDkit.py
src/MLatom/interfaces/DeePMDkit/template.json
src/MLatom/interfaces/GAP/__init__.py
src/MLatom/interfaces/GAP/interface_GAP.py
src/MLatom/interfaces/PhysNet/PhysNet_predict.py
src/MLatom/interfaces/PhysNet/PhysNet_train.py
src/MLatom/interfaces/PhysNet/__init__.py
src/MLatom/interfaces/PhysNet/interface_PhysNet.py
src/MLatom/interfaces/TorchANI/TorchANI_predict.py
src/MLatom/interfaces/TorchANI/TorchANI_train.py
src/MLatom/interfaces/TorchANI/__init__.py
src/MLatom/interfaces/TorchANI/interface_TorchANI.py
src/MLatom/interfaces/sGDML/__init__.py
src/MLatom/interfaces/sGDML/interface_sGDML.py
src/MLatom/interfaces/sGDML/sgdml_dataset_from_extxyz.py