├── .gitignore ├── LICENSE ├── README.md ├── example_data └── h2o_hamiltonians.db ├── setup.py └── src ├── schnorb ├── __init__.py ├── data.py ├── md.py ├── model.py ├── nn.py ├── rotations.py └── utils.py └── scripts ├── extract_data.py └── run_schnorb.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/README.md -------------------------------------------------------------------------------- /example_data/h2o_hamiltonians.db: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/example_data/h2o_hamiltonians.db -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/setup.py -------------------------------------------------------------------------------- /src/schnorb/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/src/schnorb/__init__.py -------------------------------------------------------------------------------- /src/schnorb/data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/src/schnorb/data.py -------------------------------------------------------------------------------- /src/schnorb/md.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/src/schnorb/md.py -------------------------------------------------------------------------------- /src/schnorb/model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/src/schnorb/model.py -------------------------------------------------------------------------------- /src/schnorb/nn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/src/schnorb/nn.py -------------------------------------------------------------------------------- /src/schnorb/rotations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/src/schnorb/rotations.py -------------------------------------------------------------------------------- /src/schnorb/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/src/schnorb/utils.py -------------------------------------------------------------------------------- /src/scripts/extract_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/src/scripts/extract_data.py -------------------------------------------------------------------------------- /src/scripts/run_schnorb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-machine-learning/SchNOrb/HEAD/src/scripts/run_schnorb.py --------------------------------------------------------------------------------