LICENSE
README.md
pyproject.toml
./mlipts/__init__.py
./mlipts/active_learn.py
./mlipts/append_to_database.py
./mlipts/constants.py
./mlipts/data_collection.py
./mlipts/utils.py
./mlipts/codes/__init__.py
./mlipts/codes/lammps.py
./mlipts/codes/mace.py
./mlipts/codes/vasp.py
./mlipts/hpc_submission/archer2.py
./mlipts/hpc_submission/hpc_utils.py
./mlipts/similarity/emd.py
./mlipts/similarity/filter.py
./mlipts/similarity/group.py
./mlipts/similarity/pdd.py
.github/workflows/python-publish.yml
.vscode/settings.json
__pycache__/append_to_database.cpython-310.pyc
__pycache__/build_script.cpython-310.pyc
__pycache__/construct_lammps.cpython-310.pyc
__pycache__/lammps.cpython-310.pyc
__pycache__/training_workflow.cpython-310.pyc
__pycache__/vasp.cpython-310.pyc
examples/PuO2/training_data.xyz
examples/PuO2/workflow.ipynb
examples/PuO2/MD_calculations/lammps_T_100/PuO2.dat
examples/PuO2/MD_calculations/lammps_T_100/in.PuO2
examples/PuO2/MD_calculations/lammps_T_100/md.lammpstrj
examples/PuO2/MD_calculations/lammps_T_200/PuO2.dat
examples/PuO2/MD_calculations/lammps_T_200/in.PuO2
examples/PuO2/MD_calculations/lammps_T_200/md.lammpstrj
examples/PuO2/MD_scripts/MD_submission_script_#0
examples/PuO2/QM_calculations/README.md
examples/PuO2/QM_calculations/VASP_c_#0/INCAR
examples/PuO2/QM_calculations/VASP_c_#0/KPOINTS
examples/PuO2/QM_calculations/VASP_c_#0/POSCAR
examples/PuO2/QMscripts/QM_submission_script_#0
examples/PuO2/QMscripts/QM_submission_script_#1
examples/PuO2/QMscripts/QM_submission_script_#2
examples/PuO2/lammps_base_PuO2/PuO2.dat
examples/PuO2/lammps_base_PuO2/in.PuO2
examples/PuO2/vasp_base_PuO2/INCAR
examples/PuO2/vasp_base_PuO2/KPOINTS
examples/PuO2/vasp_base_PuO2/POTCAR
media/README.md
media/active_learning_flowchart.png
media/workflow_v0.1.0.png
mlipts/__init__.py
mlipts/active_learn.py
mlipts/append_to_database.py
mlipts/constants.py
mlipts/data_collection.py
mlipts/utils.py
mlipts.egg-info/PKG-INFO
mlipts.egg-info/SOURCES.txt
mlipts.egg-info/dependency_links.txt
mlipts.egg-info/requires.txt
mlipts.egg-info/top_level.txt
mlipts/__pycache__/__init__.cpython-310.pyc
mlipts/__pycache__/analysis.cpython-310.pyc
mlipts/__pycache__/append_to_database.cpython-310.pyc
mlipts/__pycache__/constants.cpython-310.pyc
mlipts/__pycache__/data_collection.cpython-310.pyc
mlipts/__pycache__/data_collection_2.cpython-310.pyc
mlipts/__pycache__/test.cpython-310.pyc
mlipts/codes/README.md
mlipts/codes/__init__.py
mlipts/codes/lammps.py
mlipts/codes/mace.py
mlipts/codes/vasp.py
mlipts/codes/__pycache__/__init__.cpython-310.pyc
mlipts/codes/__pycache__/lammps.cpython-310.pyc
mlipts/codes/__pycache__/vasp.cpython-310.pyc
mlipts/hpc_submission/README.md
mlipts/hpc_submission/archer2.py
mlipts/hpc_submission/hpc_utils.py
mlipts/hpc_submission/__pycache__/archer2.cpython-310.pyc
mlipts/similarity/emd.py
mlipts/similarity/filter.py
mlipts/similarity/group.py
mlipts/similarity/pdd.py
mlipts/similarity/__pycache__/emd.cpython-310.pyc
mlipts/similarity/__pycache__/filter.cpython-310.pyc
mlipts/similarity/__pycache__/pdd.cpython-310.pyc