LICENSE.txt
README.md
setup.py
src/mlatom/MLTPA.py
src/mlatom/ML_NEA.py
src/mlatom/MLatom.py
src/mlatom/MLatomF
src/mlatom/MLtasks.py
src/mlatom/__init__.py
src/mlatom/aiqm1.py
src/mlatom/args_class.py
src/mlatom/ccsdtstarcbs.py
src/mlatom/composite_methods.py
src/mlatom/constants.py
src/mlatom/conversions.py
src/mlatom/cs.so
src/mlatom/data.py
src/mlatom/decorators.py
src/mlatom/doc.py
src/mlatom/header.py
src/mlatom/initial_conditions.py
src/mlatom/interface_MLatomF.py
src/mlatom/kreg_api.py
src/mlatom/log.py
src/mlatom/md.py
src/mlatom/md2vibr.py
src/mlatom/md2vibr_cmd.py
src/mlatom/md_cmd.py
src/mlatom/mlatom_gui.py
src/mlatom/models.py
src/mlatom/namd.py
src/mlatom/plot.py
src/mlatom/ref.json
src/mlatom/shell_cmd.py
src/mlatom/simulations.py
src/mlatom/sliceData.py
src/mlatom/stats.py
src/mlatom/stopper.py
src/mlatom/thermostat.py
src/mlatom/utils.py
src/mlatom/xyz.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/fortran/KREG.f90
src/mlatom/fortran/__init__.py
src/mlatom/fortran/compile.py
src/mlatom/fortran/mathUtils.f90
src/mlatom/fortran/stopper.f90
src/mlatom/interfaces/__init__.py
src/mlatom/interfaces/ase_interface.py
src/mlatom/interfaces/columbus_interface.py
src/mlatom/interfaces/dftd4_interface.py
src/mlatom/interfaces/dpmd_interface.py
src/mlatom/interfaces/gap_interface.py
src/mlatom/interfaces/gaussian_interface.py
src/mlatom/interfaces/mace_interface.py
src/mlatom/interfaces/mndo_interface.py
src/mlatom/interfaces/orca_interface.py
src/mlatom/interfaces/physnet_interface.py
src/mlatom/interfaces/pyscf_interface.py
src/mlatom/interfaces/sgdml_interface.py
src/mlatom/interfaces/sparrow_interface.py
src/mlatom/interfaces/torchani_interface.py
src/mlatom/interfaces/turbomole_interface.py
src/mlatom/interfaces/xtb_interface.py
src/mlatom/mltpa/__init__.py
src/mlatom/mltpa/mff.txt
src/mlatom/mltpa/mltpa2022_2.pkl
src/mlatom/mltpa/mltpa2022_2_new_.pkl