├── LICENSE ├── README.md └── mlatom ├── EEEDDDD.py ├── EEEDDDD_descriptor.py ├── EEEDDDD_nn.py ├── GICnet.py ├── LICENSE ├── MLTPA.py ├── ML_NEA.py ├── MLatom.py ├── MLatomF ├── MLatomF_src ├── A_KRR.f90 ├── A_KRR_kernel.f90 ├── D_CoulombMatrix.f90 ├── D_ID.f90 ├── D_rel2eq.f90 ├── MLatomF.f90 ├── MLatomFInfo.f90 ├── MLmodel.f90 ├── Makefile ├── Makefile.cygwin ├── Makefile.gnu ├── Makefile.intel ├── __init__.py ├── analyze.f90 ├── constants.f90 ├── cs.cpp ├── dataset.f90 ├── mathUtils.f90 ├── molDescr.f90 ├── optionsModule.f90 ├── precision.f90 ├── recover.sh ├── sampling.f90 ├── statistics.f90 ├── stopper.f90 ├── strings.f90 ├── timing.f90 └── types.f90 ├── MLtasks.py ├── __init__.py ├── addons ├── __init__.py ├── aiqm3 │ ├── __init__.py │ └── aiqm3.py ├── omnip2x │ ├── __init__.py │ ├── omnip2x.py │ └── vecmsani.py └── uaiqm │ ├── __init__.py │ └── uaiqm.py ├── aiqm1.py ├── aiqm2.py ├── al.py ├── al_utils.py ├── args_class.py ├── ccsdtstarcbs.py ├── composite_methods.py ├── constants.py ├── conversions.py ├── cs.so ├── data.py ├── decorators.py ├── dens.py ├── doc.py ├── fortran ├── KREG.f90 ├── __init__.py ├── compile.py ├── mathUtils.f90 ├── np1 │ ├── KREG.so │ └── __init__.py ├── np2 │ ├── KREG.so │ └── __init__.py └── stopper.f90 ├── functionsGICnet.py ├── gap_md.py ├── gen_ts_methods.py ├── header.py ├── initial_conditions.py ├── interface_MLatomF.py ├── interfaces ├── __init__.py ├── aimnet2_interface.py ├── ase_interface.py ├── columbus_interface.py ├── dftbplus_interface.py ├── dftd3_interface.py ├── dftd4_interface.py ├── dpmd_interface.py ├── gap_interface.py ├── gaussian_external.py ├── gaussian_interface.py ├── geometric_interface.py ├── mace_interface.py ├── mace_methods_interface.py ├── mndo_interface.py ├── orca_interface.py ├── physnet_interface.py ├── pyscf_interface.py ├── pysisyphus_interface.py ├── sgdml_interface.py ├── sparrow_interface.py ├── torchani_heavy_parts.py ├── torchani_interface.py ├── turbomole_interface.py ├── xtb └── xtb_interface.py ├── irc.py ├── julia ├── KREG.jl ├── __init__.py ├── kernel_function.jl ├── kreg_julia.py ├── krr.jl ├── mathUtils.jl └── stopper.jl ├── kreg_api.py ├── krr_julia.py ├── log.py ├── md.py ├── md2vibr.py ├── md2vibr_cmd.py ├── md_cmd.py ├── md_parallel.py ├── mlatom_gui.py ├── mlatom_models ├── __init__.py ├── aiqm1_model │ ├── __init__.py │ ├── cv0.pt │ ├── cv1.pt │ ├── cv2.pt │ ├── cv3.pt │ ├── cv4.pt │ ├── cv5.pt │ ├── cv6.pt │ └── cv7.pt └── aiqm2_model │ ├── __init__.py │ ├── cv0.pt │ ├── cv1.pt │ ├── cv2.pt │ ├── cv3.pt │ ├── cv4.pt │ ├── cv5.pt │ ├── cv6.pt │ └── cv7.pt ├── mltpa ├── __init__.py ├── mff.txt ├── mltpa2022_2.pkl └── mltpa2022_2_new_.pkl ├── model_cls.py ├── models.py ├── namd.py ├── omnip1.py ├── omnip1_nn.py ├── plot.py ├── ref.json ├── shell_cmd.py ├── simulations.py ├── sliceData.py ├── spectra.py ├── stats.py ├── stopper.py ├── thermostat.py ├── utils.py └── xyz.py /LICENSE: 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