├── .gitignore ├── CHANGELOG.md ├── CMakeLists.txt ├── LICENSE ├── README.md ├── README.org ├── bin └── .gitignore ├── doc ├── .gitignore ├── Makefile ├── README.md ├── aenet-doc.md ├── aenet-doc.org ├── aenet-doc.pdf ├── aenet-doc.txt ├── figures │ ├── flowchart.pdf │ └── flowchart.png └── input-files │ ├── aenet-predict.py-input.org │ ├── aenet-predict.py-input.txt │ ├── fingerprint-setup.org │ ├── fingerprint-setup.txt │ ├── generate.x-input.org │ ├── generate.x-input.txt │ ├── predict.x-input.org │ ├── predict.x-input.txt │ ├── train.x-input.org │ └── train.x-input.txt ├── examples ├── README.md └── example-chebyshev │ ├── 01-generate │ ├── O.fingerprint.stp │ ├── Ti.fingerprint.stp │ ├── generate.in │ └── output │ │ └── generate.out │ ├── 02-train │ ├── set001 │ │ ├── get-energies │ │ │ ├── O.15t-15t.nn-01000 │ │ │ ├── O.15t-15t.nn-04885 │ │ │ ├── Ti.15t-15t.nn-01000 │ │ │ ├── Ti.15t-15t.nn-04885 │ │ │ ├── iter-01000 │ │ │ │ ├── O.15t-15t.nn │ │ │ │ ├── O.15t-15t.nn-01000 │ │ │ │ ├── Ti.15t-15t.nn │ │ │ │ ├── Ti.15t-15t.nn-01000 │ │ │ │ ├── energies.test.0 │ │ │ │ ├── energies.train.0 │ │ │ │ ├── fit-01-get-energies.dat │ │ │ │ ├── fit-01.dat │ │ │ │ ├── train.in │ │ │ │ ├── train.restart │ │ │ │ ├── train.rngstate │ │ │ │ └── train.time │ │ │ └── iter-04885 │ │ │ │ ├── O.15t-15t.nn │ │ │ │ ├── O.15t-15t.nn-04885 │ │ │ │ ├── Ti.15t-15t.nn │ │ │ │ ├── Ti.15t-15t.nn-04885 │ │ │ │ ├── energies.test.0 │ │ │ │ ├── energies.train.0 │ │ │ │ ├── fit-01-get-energies.dat │ │ │ │ ├── fit-01.dat │ │ │ │ ├── train.in │ │ │ │ ├── train.restart │ │ │ │ ├── train.rngstate │ │ │ │ └── train.time │ │ ├── output │ │ │ ├── O.15t-15t.nn │ │ │ ├── Ti.15t-15t.nn │ │ │ ├── fit-01.dat │ │ │ ├── train.restart │ │ │ ├── train.rngstate │ │ │ └── train.time │ │ └── train.in │ └── set002 │ │ ├── O.10t-10t.nn │ │ ├── Ti.10t-10t.nn │ │ ├── fit-01.dat │ │ ├── get-energies │ │ ├── O.10t-10t.nn-01000 │ │ ├── O.10t-10t.nn-01500 │ │ ├── O.10t-10t.nn-03205 │ │ ├── Ti.10t-10t.nn-01000 │ │ ├── Ti.10t-10t.nn-01500 │ │ ├── Ti.10t-10t.nn-03205 │ │ ├── fit-01.dat │ │ ├── iter-1000 │ │ │ ├── O.10t-10t.nn │ │ │ ├── O.10t-10t.nn-01000 │ │ │ ├── Ti.10t-10t.nn │ │ │ ├── Ti.10t-10t.nn-01000 │ │ │ ├── energies.test.0 │ │ │ ├── energies.train.0 │ │ │ ├── fit-01-get-energies.dat │ │ │ ├── fit-01.dat │ │ │ ├── train.in │ │ │ ├── train.restart │ │ │ ├── train.rngstate │ │ │ └── train.time │ │ ├── iter-1500 │ │ │ ├── O.10t-10t.nn │ │ │ ├── O.10t-10t.nn-01500 │ │ │ ├── Ti.10t-10t.nn │ │ │ ├── Ti.10t-10t.nn-01500 │ │ │ ├── energies.test.0 │ │ │ ├── energies.train.0 │ │ │ ├── fit-01-get-energies.dat │ │ │ ├── fit-01.dat │ │ │ ├── train.in │ │ │ ├── train.restart │ │ │ ├── train.rngstate │ │ │ └── train.time │ │ ├── iter-3205 │ │ │ ├── O.10t-10t.nn │ │ │ ├── O.10t-10t.nn-03205 │ │ │ ├── Ti.10t-10t.nn │ │ │ ├── Ti.10t-10t.nn-03205 │ │ │ ├── energies.test.0 │ │ │ ├── energies.train.0 │ │ │ ├── fit-01-get-energies.dat │ │ │ ├── fit-01.dat │ │ │ ├── train.in │ │ │ ├── train.restart │ │ │ ├── train.rngstate │ │ │ └── train.time │ │ └── train.in │ │ ├── train.in │ │ ├── train.restart │ │ ├── train.rngstate │ │ └── train.time │ ├── 03-predict │ ├── set001 │ │ ├── O.15t-15t.nn │ │ ├── O.15t-15t.nn-04885 │ │ ├── Ti.15t-15t.nn │ │ ├── Ti.15t-15t.nn-04885 │ │ ├── fit-01-get-energies.dat │ │ ├── fit-01.dat │ │ ├── list-sort.dat │ │ ├── output │ │ │ └── predict.out │ │ └── predict.in │ └── set002 │ │ ├── O.10t-10t.nn │ │ ├── O.10t-10t.nn-03205 │ │ ├── Ti.10t-10t.nn │ │ ├── Ti.10t-10t.nn-03205 │ │ ├── fit-01-get-energies.dat │ │ ├── fit-01.dat │ │ ├── output │ │ └── predict.out │ │ └── predict.in │ └── README.md ├── lib ├── .gitignore ├── Lbfgsb.3.0.tar.gz ├── Makefile └── makefiles │ ├── Makefile.gfortran │ └── Makefile.gfortran_MacOs ├── python3 ├── README.rst ├── aenet │ ├── __init__.py │ ├── _version.py │ ├── aenet.py │ ├── ase_calculator.py │ ├── core.pxd │ ├── core.pyx │ ├── tests │ │ ├── O.15t-15t.nn │ │ ├── Ti.15t-15t.nn │ │ ├── __init__.py │ │ ├── test_ase.py │ │ └── test_core.py │ ├── timing.py │ ├── utils.py │ └── xsf.py ├── scripts │ ├── aenet-md.py │ ├── aenet-predict.py │ └── input.json └── setup.py ├── src ├── .gitignore ├── CMakeLists.txt ├── Makefile ├── Makefile.inc ├── VERSION ├── aeio.f90 ├── aenet.f90 ├── aenet.h ├── constants.f90 ├── ext │ ├── README │ ├── arglib.f90 │ ├── chebyshev.f90 │ ├── feedforward.f90 │ ├── io.f90 │ ├── lclist.f90 │ ├── sfbasis.f90 │ ├── sortlib.f90 │ ├── symmfunc.f90 │ ├── timing.f90 │ ├── unittest.f90 │ └── xsflib.f90 ├── generate.f90 ├── geometry.f90 ├── input.f90 ├── license-header.txt ├── makefiles │ ├── Makefile.gfortran_debug │ ├── Makefile.gfortran_debug_MacOS │ ├── Makefile.gfortran_mkl_mpi │ ├── Makefile.gfortran_mkl_serial │ ├── Makefile.gfortran_mpi │ ├── Makefile.gfortran_mpi_debug │ ├── Makefile.gfortran_openblas_mpi │ ├── Makefile.gfortran_openblas_serial │ ├── Makefile.gfortran_serial │ ├── Makefile.gfortran_serial_MacOS │ ├── Makefile.ifort_intelmpi │ ├── Makefile.ifort_mpi │ ├── Makefile.ifort_serial │ ├── README │ └── legacy │ │ ├── Makefile.gfortran_mkl_mpi_MacOS │ │ ├── Makefile.gfortran_mkl_mpi_debug_MacOS │ │ └── Makefile.gfortran_mkl_serial_MacOS ├── optimize.f90 ├── parallel.F90 ├── potential.f90 ├── predict.F90 ├── prepare-release.sh ├── pytorchoutput.f90 ├── random.f90 ├── sfsetup.f90 ├── tests │ ├── Makefile.inc │ ├── README │ ├── test_feedforward.f90 │ ├── test_geometry.f90 │ ├── test_lclist.f90 │ ├── test_sfbasis.f90 │ ├── test_sfsetup.f90 │ ├── test_symmfunc.f90 │ └── test_xsflib.f90 ├── tools │ ├── Makefile.inc │ ├── README │ ├── fingerprint.f90 │ ├── neighbors.f90 │ ├── trnset2ASCII.f90 │ └── trnset_info.f90 ├── train.f90 ├── trainset.f90 └── tsanalyze.f90 ├── tools └── .gitignore └── unittests ├── .gitignore ├── AuCu-dimer-forces ├── Au.05t-05t.nn ├── Cu.05t-05t.nn ├── H.05t-05t.nn ├── O.05t-05t.nn ├── dimer-x02.0.xsf ├── dimer-x02.1.xsf ├── dimer-x02.2.xsf ├── dimer-x02.3.xsf ├── dimer-x02.4.xsf ├── dimer-x02.5.xsf ├── dimer-x02.6.xsf ├── dimer-x02.7.xsf ├── dimer-x02.8.xsf ├── dimer-x02.9.xsf ├── dimer-x03.0.xsf ├── dimer-x03.1.xsf ├── dimer-x03.2.xsf ├── dimer-x03.3.xsf ├── dimer-x03.4.xsf ├── dimer-x03.5.xsf ├── dimer-x03.6.xsf ├── dimer-x03.7.xsf ├── dimer-x03.8.xsf ├── dimer-x03.9.xsf ├── dimer-x04.0.xsf ├── dimer-x04.1.xsf ├── dimer-x04.2.xsf ├── dimer-x04.3.xsf ├── dimer-x04.4.xsf ├── dimer-x04.5.xsf ├── dimer-x04.6.xsf ├── dimer-x04.7.xsf ├── dimer-x04.8.xsf ├── dimer-x04.9.xsf ├── dimer-x05.0.xsf ├── dimer-x05.1.xsf ├── dimer-x05.2.xsf ├── dimer-x05.3.xsf ├── dimer-x05.4.xsf ├── dimer-x05.5.xsf ├── dimer-x05.6.xsf ├── dimer-x05.7.xsf ├── dimer-x05.8.xsf ├── dimer-x05.9.xsf ├── dimer-x06.0.xsf ├── dimer-x06.1.xsf ├── dimer-x06.2.xsf ├── dimer-x06.3.xsf ├── dimer-x06.4.xsf ├── dimer-x06.5.xsf ├── dimer-x06.6.xsf ├── dimer-x06.7.xsf ├── dimer-x06.8.xsf ├── dimer-x06.9.xsf ├── dimer-x07.0.xsf ├── dimer-x07.1.xsf ├── dimer-x07.2.xsf ├── dimer-x07.3.xsf ├── dimer-x07.4.xsf ├── dimer-x07.5.xsf ├── dimer-x07.6.xsf ├── dimer-x07.7.xsf ├── dimer-x07.8.xsf ├── dimer-x07.9.xsf ├── dimer-x08.0.xsf ├── dimer-x08.1.xsf ├── dimer-x08.2.xsf ├── dimer-x08.3.xsf ├── dimer-x08.4.xsf ├── dimer-x08.5.xsf ├── dimer-x08.6.xsf ├── dimer-x08.7.xsf ├── dimer-x08.8.xsf ├── dimer-x08.9.xsf ├── dimer-x09.0.xsf ├── dimer-x09.1.xsf ├── dimer-x09.2.xsf ├── dimer-x09.3.xsf ├── dimer-x09.4.xsf ├── dimer-x09.5.xsf ├── dimer-x09.6.xsf ├── dimer-x09.7.xsf ├── dimer-x09.8.xsf ├── dimer-x09.9.xsf ├── dimer-x10.0.xsf ├── dimer.xsf-in ├── forces.dat ├── get-forces.sh ├── mkstruc.sh ├── plot-forces.gnu ├── predict.in └── sample-output │ ├── dimer-x02.0.xsf.out │ ├── dimer-x02.1.xsf.out │ ├── dimer-x02.2.xsf.out │ ├── dimer-x02.3.xsf.out │ ├── dimer-x02.4.xsf.out │ ├── dimer-x02.5.xsf.out │ ├── dimer-x02.6.xsf.out │ ├── dimer-x02.7.xsf.out │ ├── dimer-x02.8.xsf.out │ ├── dimer-x02.9.xsf.out │ ├── dimer-x03.0.xsf.out │ ├── dimer-x03.1.xsf.out │ ├── dimer-x03.2.xsf.out │ ├── dimer-x03.3.xsf.out │ ├── dimer-x03.4.xsf.out │ ├── dimer-x03.5.xsf.out │ ├── dimer-x03.6.xsf.out │ ├── dimer-x03.7.xsf.out │ ├── dimer-x03.8.xsf.out │ ├── dimer-x03.9.xsf.out │ ├── dimer-x04.0.xsf.out │ ├── dimer-x04.1.xsf.out │ ├── dimer-x04.2.xsf.out │ ├── dimer-x04.3.xsf.out │ ├── dimer-x04.4.xsf.out │ ├── dimer-x04.5.xsf.out │ ├── dimer-x04.6.xsf.out │ ├── dimer-x04.7.xsf.out │ ├── dimer-x04.8.xsf.out │ ├── dimer-x04.9.xsf.out │ ├── dimer-x05.0.xsf.out │ ├── dimer-x05.1.xsf.out │ ├── dimer-x05.2.xsf.out │ ├── dimer-x05.3.xsf.out │ ├── dimer-x05.4.xsf.out │ ├── dimer-x05.5.xsf.out │ ├── dimer-x05.6.xsf.out │ ├── dimer-x05.7.xsf.out │ ├── dimer-x05.8.xsf.out │ ├── dimer-x05.9.xsf.out │ ├── dimer-x06.0.xsf.out │ ├── dimer-x06.1.xsf.out │ ├── dimer-x06.2.xsf.out │ ├── dimer-x06.3.xsf.out │ ├── dimer-x06.4.xsf.out │ ├── dimer-x06.5.xsf.out │ ├── dimer-x06.6.xsf.out │ ├── dimer-x06.7.xsf.out │ ├── dimer-x06.8.xsf.out │ ├── dimer-x06.9.xsf.out │ ├── dimer-x07.0.xsf.out │ ├── dimer-x07.1.xsf.out │ ├── dimer-x07.2.xsf.out │ ├── dimer-x07.3.xsf.out │ ├── dimer-x07.4.xsf.out │ ├── dimer-x07.5.xsf.out │ ├── dimer-x07.6.xsf.out │ ├── dimer-x07.7.xsf.out │ ├── dimer-x07.8.xsf.out │ ├── dimer-x07.9.xsf.out │ ├── dimer-x08.0.xsf.out │ ├── dimer-x08.1.xsf.out │ ├── dimer-x08.2.xsf.out │ ├── dimer-x08.3.xsf.out │ ├── dimer-x08.4.xsf.out │ ├── dimer-x08.5.xsf.out │ ├── dimer-x08.6.xsf.out │ ├── dimer-x08.7.xsf.out │ ├── dimer-x08.8.xsf.out │ ├── dimer-x08.9.xsf.out │ ├── dimer-x09.0.xsf.out │ ├── dimer-x09.1.xsf.out │ ├── dimer-x09.2.xsf.out │ ├── dimer-x09.3.xsf.out │ ├── dimer-x09.4.xsf.out │ ├── dimer-x09.5.xsf.out │ ├── dimer-x09.6.xsf.out │ ├── dimer-x09.7.xsf.out │ ├── dimer-x09.8.xsf.out │ ├── dimer-x09.9.xsf.out │ ├── dimer-x10.0.xsf.out │ └── graph-forces.pdf └── Cu-dimer-forces ├── Au.05t-05t.nn ├── Cu.05t-05t.nn ├── H.05t-05t.nn ├── O.05t-05t.nn ├── dimer-x02.0.xsf ├── dimer-x02.1.xsf ├── dimer-x02.2.xsf ├── dimer-x02.3.xsf ├── dimer-x02.4.xsf ├── dimer-x02.5.xsf ├── dimer-x02.6.xsf ├── dimer-x02.7.xsf ├── dimer-x02.8.xsf ├── dimer-x02.9.xsf ├── dimer-x03.0.xsf ├── dimer-x03.1.xsf ├── dimer-x03.2.xsf ├── dimer-x03.3.xsf ├── dimer-x03.4.xsf ├── dimer-x03.5.xsf ├── dimer-x03.6.xsf ├── dimer-x03.7.xsf ├── dimer-x03.8.xsf ├── dimer-x03.9.xsf ├── dimer-x04.0.xsf ├── dimer-x04.1.xsf ├── dimer-x04.2.xsf ├── dimer-x04.3.xsf ├── dimer-x04.4.xsf ├── dimer-x04.5.xsf ├── dimer-x04.6.xsf ├── dimer-x04.7.xsf ├── dimer-x04.8.xsf ├── dimer-x04.9.xsf ├── dimer-x05.0.xsf ├── dimer-x05.1.xsf ├── dimer-x05.2.xsf ├── dimer-x05.3.xsf ├── dimer-x05.4.xsf ├── dimer-x05.5.xsf ├── dimer-x05.6.xsf ├── dimer-x05.7.xsf ├── dimer-x05.8.xsf ├── dimer-x05.9.xsf ├── dimer-x06.0.xsf ├── dimer-x06.1.xsf ├── dimer-x06.2.xsf ├── dimer-x06.3.xsf ├── dimer-x06.4.xsf ├── dimer-x06.5.xsf ├── dimer-x06.6.xsf ├── dimer-x06.7.xsf ├── dimer-x06.8.xsf ├── dimer-x06.9.xsf ├── dimer-x07.0.xsf ├── dimer-x07.1.xsf ├── dimer-x07.2.xsf ├── dimer-x07.3.xsf ├── dimer-x07.4.xsf ├── dimer-x07.5.xsf ├── dimer-x07.6.xsf ├── dimer-x07.7.xsf ├── dimer-x07.8.xsf ├── dimer-x07.9.xsf ├── dimer-x08.0.xsf ├── dimer-x08.1.xsf ├── dimer-x08.2.xsf ├── dimer-x08.3.xsf ├── dimer-x08.4.xsf ├── dimer-x08.5.xsf ├── dimer-x08.6.xsf ├── dimer-x08.7.xsf ├── dimer-x08.8.xsf ├── dimer-x08.9.xsf ├── dimer-x09.0.xsf ├── dimer-x09.1.xsf ├── dimer-x09.2.xsf ├── dimer-x09.3.xsf ├── dimer-x09.4.xsf ├── dimer-x09.5.xsf ├── dimer-x09.6.xsf ├── dimer-x09.7.xsf ├── dimer-x09.8.xsf ├── dimer-x09.9.xsf ├── dimer-x10.0.xsf ├── dimer.xsf-in ├── forces.dat ├── get-forces.sh ├── mkstruc.sh ├── output-reference ├── dimer-x02.0.xsf.out ├── dimer-x02.1.xsf.out ├── dimer-x02.2.xsf.out ├── dimer-x02.3.xsf.out ├── dimer-x02.4.xsf.out ├── dimer-x02.5.xsf.out ├── dimer-x02.6.xsf.out ├── dimer-x02.7.xsf.out ├── dimer-x02.8.xsf.out ├── dimer-x02.9.xsf.out ├── dimer-x03.0.xsf.out ├── dimer-x03.1.xsf.out ├── dimer-x03.2.xsf.out ├── dimer-x03.3.xsf.out ├── dimer-x03.4.xsf.out ├── dimer-x03.5.xsf.out ├── dimer-x03.6.xsf.out ├── dimer-x03.7.xsf.out ├── dimer-x03.8.xsf.out ├── dimer-x03.9.xsf.out ├── dimer-x04.0.xsf.out ├── dimer-x04.1.xsf.out ├── dimer-x04.2.xsf.out ├── dimer-x04.3.xsf.out ├── dimer-x04.4.xsf.out ├── dimer-x04.5.xsf.out ├── dimer-x04.6.xsf.out ├── dimer-x04.7.xsf.out ├── dimer-x04.8.xsf.out ├── dimer-x04.9.xsf.out ├── dimer-x05.0.xsf.out ├── dimer-x05.1.xsf.out ├── dimer-x05.2.xsf.out ├── dimer-x05.3.xsf.out ├── dimer-x05.4.xsf.out ├── dimer-x05.5.xsf.out ├── dimer-x05.6.xsf.out ├── dimer-x05.7.xsf.out ├── dimer-x05.8.xsf.out ├── dimer-x05.9.xsf.out ├── dimer-x06.0.xsf.out ├── dimer-x06.1.xsf.out ├── dimer-x06.2.xsf.out ├── dimer-x06.3.xsf.out ├── dimer-x06.4.xsf.out ├── dimer-x06.5.xsf.out ├── dimer-x06.6.xsf.out ├── dimer-x06.7.xsf.out ├── dimer-x06.8.xsf.out ├── dimer-x06.9.xsf.out ├── dimer-x07.0.xsf.out ├── dimer-x07.1.xsf.out ├── dimer-x07.2.xsf.out ├── dimer-x07.3.xsf.out ├── dimer-x07.4.xsf.out ├── dimer-x07.5.xsf.out ├── dimer-x07.6.xsf.out ├── dimer-x07.7.xsf.out ├── dimer-x07.8.xsf.out ├── dimer-x07.9.xsf.out ├── 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