├── .gitignore ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── colab └── explore_trained_models.ipynb ├── experiments ├── __init__.py ├── lennard_jones_config.py ├── monatomic_water_config.py ├── train.py └── utils.py ├── models ├── __init__.py ├── attention.py ├── bijectors.py ├── coupling_flows.py ├── distributions.py ├── embeddings.py ├── particle_model_constructors.py ├── particle_models.py └── utils.py ├── requirements.in ├── requirements.txt ├── run.sh ├── systems ├── __init__.py ├── energies.py ├── lennard_jones.py └── monatomic_water.py ├── tutorial └── normalizing_flows_for_atomic_solids_tutorial.ipynb └── utils ├── lattice_utils.py └── observable_utils.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/.gitignore -------------------------------------------------------------------------------- /CONTRIBUTING.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/CONTRIBUTING.md -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/README.md -------------------------------------------------------------------------------- /colab/explore_trained_models.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/colab/explore_trained_models.ipynb -------------------------------------------------------------------------------- /experiments/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/experiments/__init__.py -------------------------------------------------------------------------------- /experiments/lennard_jones_config.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/experiments/lennard_jones_config.py -------------------------------------------------------------------------------- /experiments/monatomic_water_config.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/experiments/monatomic_water_config.py -------------------------------------------------------------------------------- /experiments/train.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/experiments/train.py -------------------------------------------------------------------------------- /experiments/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/experiments/utils.py -------------------------------------------------------------------------------- /models/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/models/__init__.py -------------------------------------------------------------------------------- /models/attention.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/models/attention.py -------------------------------------------------------------------------------- /models/bijectors.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/models/bijectors.py -------------------------------------------------------------------------------- /models/coupling_flows.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/models/coupling_flows.py -------------------------------------------------------------------------------- /models/distributions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/models/distributions.py -------------------------------------------------------------------------------- /models/embeddings.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/models/embeddings.py -------------------------------------------------------------------------------- /models/particle_model_constructors.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/models/particle_model_constructors.py -------------------------------------------------------------------------------- /models/particle_models.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/models/particle_models.py -------------------------------------------------------------------------------- /models/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/models/utils.py -------------------------------------------------------------------------------- /requirements.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/requirements.in -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/requirements.txt -------------------------------------------------------------------------------- /run.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/run.sh -------------------------------------------------------------------------------- /systems/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/systems/__init__.py -------------------------------------------------------------------------------- /systems/energies.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/systems/energies.py -------------------------------------------------------------------------------- /systems/lennard_jones.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/systems/lennard_jones.py -------------------------------------------------------------------------------- /systems/monatomic_water.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/systems/monatomic_water.py -------------------------------------------------------------------------------- /tutorial/normalizing_flows_for_atomic_solids_tutorial.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/tutorial/normalizing_flows_for_atomic_solids_tutorial.ipynb -------------------------------------------------------------------------------- /utils/lattice_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/utils/lattice_utils.py -------------------------------------------------------------------------------- /utils/observable_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-deepmind/flows_for_atomic_solids/HEAD/utils/observable_utils.py --------------------------------------------------------------------------------