LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
src/Auto3D/.gitignore
src/Auto3D/SPE.py
src/Auto3D/__init__.py
src/Auto3D/auto3D.py
src/Auto3D/isomer_engine.py
src/Auto3D/ranking.py
src/Auto3D/tautomer.py
src/Auto3D/utils.py
src/Auto3D.egg-info/PKG-INFO
src/Auto3D.egg-info/SOURCES.txt
src/Auto3D.egg-info/dependency_links.txt
src/Auto3D.egg-info/requires.txt
src/Auto3D.egg-info/top_level.txt
src/Auto3D/ASE/__init__.py
src/Auto3D/ASE/geometry.py
src/Auto3D/ASE/thermo.py
src/Auto3D/__pycache__/__init__.cpython-37.pyc
src/Auto3D/__pycache__/__init__.cpython-39.pyc
src/Auto3D/__pycache__/auto3D.cpython-37.pyc
src/Auto3D/__pycache__/auto3D.cpython-39.pyc
src/Auto3D/__pycache__/isomer_engine.cpython-37.pyc
src/Auto3D/__pycache__/isomer_engine.cpython-39.pyc
src/Auto3D/__pycache__/ranking.cpython-37.pyc
src/Auto3D/__pycache__/ranking.cpython-39.pyc
src/Auto3D/__pycache__/tautomer.cpython-37.pyc
src/Auto3D/__pycache__/utils.cpython-37.pyc
src/Auto3D/__pycache__/utils.cpython-39.pyc
src/Auto3D/batch_opt/ANI2xt.py
src/Auto3D/batch_opt/__init__.py
src/Auto3D/batch_opt/batchopt.py
src/Auto3D/batch_opt/__pycache__/ANI2xt.cpython-37.pyc
src/Auto3D/batch_opt/__pycache__/ANI2xt.cpython-39.pyc
src/Auto3D/batch_opt/__pycache__/__init__.cpython-37.pyc
src/Auto3D/batch_opt/__pycache__/__init__.cpython-39.pyc
src/Auto3D/batch_opt/__pycache__/batchopt.cpython-37.pyc
src/Auto3D/batch_opt/__pycache__/batchopt.cpython-39.pyc
src/Auto3D/models/__init__.py
src/Auto3D/models/aimnet2nqed_pc14iall_b97m.jpt
src/Auto3D/models/aimnet2nqed_pc14iall_b97m_sae.jpt
src/Auto3D/models/ani2xt_seed0.pt
src/Auto3D/models/ani2xt_seed22.pt
src/Auto3D/models/ani2xt_seed42.pt