LICENSE.md
README.md
pyproject.toml
src/So3krates_torch.egg-info/PKG-INFO
src/So3krates_torch.egg-info/SOURCES.txt
src/So3krates_torch.egg-info/dependency_links.txt
src/So3krates_torch.egg-info/entry_points.txt
src/So3krates_torch.egg-info/requires.txt
src/So3krates_torch.egg-info/top_level.txt
src/so3krates_torch/__init__.py
src/so3krates_torch/blocks/embedding.py
src/so3krates_torch/blocks/euclidean_transformer.py
src/so3krates_torch/blocks/output_block.py
src/so3krates_torch/blocks/physical_potentials.py
src/so3krates_torch/blocks/radial_basis.py
src/so3krates_torch/blocks/so3_conv_invariants.py
src/so3krates_torch/calculator/lammps_mliap_so3.py
src/so3krates_torch/calculator/so3.py
src/so3krates_torch/cli/create_lammps_model.py
src/so3krates_torch/cli/jax_to_torch.py
src/so3krates_torch/cli/run_eval.py
src/so3krates_torch/cli/run_merge.py
src/so3krates_torch/cli/run_metric.py
src/so3krates_torch/cli/run_preprocess.py
src/so3krates_torch/cli/run_train.py
src/so3krates_torch/cli/run_tune_pme.py
src/so3krates_torch/cli/torch_to_jax.py
src/so3krates_torch/cli/visualise_train.py
src/so3krates_torch/config/__init__.py
src/so3krates_torch/config/cli_models.py
src/so3krates_torch/config/training_config.py
src/so3krates_torch/data/__init__.py
src/so3krates_torch/data/atomic_data.py
src/so3krates_torch/data/base.py
src/so3krates_torch/data/cache.py
src/so3krates_torch/data/hdf5_utils.py
src/so3krates_torch/data/lazy_dataset.py
src/so3krates_torch/data/neighborhood.py
src/so3krates_torch/data/tfds_dataset.py
src/so3krates_torch/data/utils.py
src/so3krates_torch/data/xyz_dataset.py
src/so3krates_torch/modules/__init__.py
src/so3krates_torch/modules/cutoff.py
src/so3krates_torch/modules/loss.py
src/so3krates_torch/modules/models.py
src/so3krates_torch/modules/spherical_harmonics.py
src/so3krates_torch/pretrained/so3lr/so3lr.model
src/so3krates_torch/scripts/plot_errors.py
src/so3krates_torch/scripts/run_train.py
src/so3krates_torch/scripts/set_weights.py
src/so3krates_torch/scripts/transform_xyz_headers.py
src/so3krates_torch/tests/conftest.py
src/so3krates_torch/tests/test_autograd_utils.py
src/so3krates_torch/tests/test_checkpoint.py
src/so3krates_torch/tests/test_config.py
src/so3krates_torch/tests/test_data_pipeline.py
src/so3krates_torch/tests/test_descriptors.py
src/so3krates_torch/tests/test_finetune.py
src/so3krates_torch/tests/test_finetune_checkpoint_restart.py
src/so3krates_torch/tests/test_hdf5.py
src/so3krates_torch/tests/test_lammps_mliap.py
src/so3krates_torch/tests/test_loss.py
src/so3krates_torch/tests/test_model.py
src/so3krates_torch/tests/test_model_inference.py
src/so3krates_torch/tests/test_model_init.py
src/so3krates_torch/tests/test_model_io.py
src/so3krates_torch/tests/test_neighborhood.py
src/so3krates_torch/tests/test_physical_potentials.py
src/so3krates_torch/tests/test_pme_electrostatics.py
src/so3krates_torch/tests/test_scatter.py
src/so3krates_torch/tests/test_tensor_shapes.py
src/so3krates_torch/tests/test_training.py
src/so3krates_torch/tools/checkpoint.py
src/so3krates_torch/tools/compile.py
src/so3krates_torch/tools/data_setup.py
src/so3krates_torch/tools/default_keys.py
src/so3krates_torch/tools/distributed_tools.py
src/so3krates_torch/tools/eval.py
src/so3krates_torch/tools/finetune.py
src/so3krates_torch/tools/jax_torch_conversion.py
src/so3krates_torch/tools/load_descriptors.py
src/so3krates_torch/tools/model_setup.py
src/so3krates_torch/tools/multihead_utils.py
src/so3krates_torch/tools/scatter.py
src/so3krates_torch/tools/slurm_distributed.py
src/so3krates_torch/tools/torch_tools.py
src/so3krates_torch/tools/train.py
src/so3krates_torch/tools/training_setup.py
src/so3krates_torch/tools/utils.py
src/so3krates_torch/tools/torch_geometric/__init__.py
src/so3krates_torch/tools/torch_geometric/batch.py
src/so3krates_torch/tools/torch_geometric/data.py
src/so3krates_torch/tools/torch_geometric/dataloader.py
src/so3krates_torch/tools/torch_geometric/dataset.py
src/so3krates_torch/tools/torch_geometric/seed.py
src/so3krates_torch/tools/torch_geometric/utils.py