LICENSE.txt
README.md
setup.py
src/mlatom/EEEDDDD.py
src/mlatom/EEEDDDD_descriptor.py
src/mlatom/EEEDDDD_nn.py
src/mlatom/GICnet.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/aiqm2.py
src/mlatom/al.py
src/mlatom/al_utils.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/dens.py
src/mlatom/doc.py
src/mlatom/functionsGICnet.py
src/mlatom/gap_md.py
src/mlatom/gen_ts_methods.py
src/mlatom/header.py
src/mlatom/initial_conditions.py
src/mlatom/interface_MLatomF.py
src/mlatom/irc.py
src/mlatom/kreg_api.py
src/mlatom/krr_julia.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/md_parallel.py
src/mlatom/mlatom_gui.py
src/mlatom/model_cls.py
src/mlatom/models.py
src/mlatom/namd.py
src/mlatom/omnip1.py
src/mlatom/omnip1_nn.py
src/mlatom/plot.py
src/mlatom/ref.json
src/mlatom/shell_cmd.py
src/mlatom/simulations.py
src/mlatom/sliceData.py
src/mlatom/spectra.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/addons/__init__.py
src/mlatom/addons/aiqm3/__init__.py
src/mlatom/addons/aiqm3/aiqm3.py
src/mlatom/addons/omnip2x/__init__.py
src/mlatom/addons/omnip2x/omnip2x.py
src/mlatom/addons/omnip2x/vecmsani.py
src/mlatom/addons/uaiqm/__init__.py
src/mlatom/addons/uaiqm/uaiqm.py
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/fortran/np1/KREG.so
src/mlatom/fortran/np1/__init__.py
src/mlatom/fortran/np2/KREG.so
src/mlatom/fortran/np2/__init__.py
src/mlatom/interfaces/__init__.py
src/mlatom/interfaces/aimnet2_interface.py
src/mlatom/interfaces/ase_interface.py
src/mlatom/interfaces/columbus_interface.py
src/mlatom/interfaces/dftbplus_interface.py
src/mlatom/interfaces/dftd3_interface.py
src/mlatom/interfaces/dftd4_interface.py
src/mlatom/interfaces/dpmd_interface.py
src/mlatom/interfaces/gap_interface.py
src/mlatom/interfaces/gaussian_external.py
src/mlatom/interfaces/gaussian_interface.py
src/mlatom/interfaces/geometric_interface.py
src/mlatom/interfaces/mace_interface.py
src/mlatom/interfaces/mace_methods_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/pysisyphus_interface.py
src/mlatom/interfaces/sgdml_interface.py
src/mlatom/interfaces/sparrow_interface.py
src/mlatom/interfaces/torchani_heavy_parts.py
src/mlatom/interfaces/torchani_interface.py
src/mlatom/interfaces/turbomole_interface.py
src/mlatom/interfaces/xtb
src/mlatom/interfaces/xtb_interface.py
src/mlatom/julia/KREG.jl
src/mlatom/julia/__init__.py
src/mlatom/julia/kernel_function.jl
src/mlatom/julia/kreg_julia.py
src/mlatom/julia/krr.jl
src/mlatom/julia/mathUtils.jl
src/mlatom/julia/stopper.jl
src/mlatom/mlatom_models/__init__.py
src/mlatom/mlatom_models/aiqm1_model/__init__.py
src/mlatom/mlatom_models/aiqm1_model/cv0.pt
src/mlatom/mlatom_models/aiqm1_model/cv1.pt
src/mlatom/mlatom_models/aiqm1_model/cv2.pt
src/mlatom/mlatom_models/aiqm1_model/cv3.pt
src/mlatom/mlatom_models/aiqm1_model/cv4.pt
src/mlatom/mlatom_models/aiqm1_model/cv5.pt
src/mlatom/mlatom_models/aiqm1_model/cv6.pt
src/mlatom/mlatom_models/aiqm1_model/cv7.pt
src/mlatom/mlatom_models/aiqm2_model/__init__.py
src/mlatom/mlatom_models/aiqm2_model/cv0.pt
src/mlatom/mlatom_models/aiqm2_model/cv1.pt
src/mlatom/mlatom_models/aiqm2_model/cv2.pt
src/mlatom/mlatom_models/aiqm2_model/cv3.pt
src/mlatom/mlatom_models/aiqm2_model/cv4.pt
src/mlatom/mlatom_models/aiqm2_model/cv5.pt
src/mlatom/mlatom_models/aiqm2_model/cv6.pt
src/mlatom/mlatom_models/aiqm2_model/cv7.pt
src/mlatom/mltpa/__init__.py
src/mlatom/mltpa/mff.txt
src/mlatom/mltpa/mltpa2022_2.pkl
src/mlatom/mltpa/mltpa2022_2_new_.pkl