LICENSE.md
MANIFEST.in
README.md
pyproject.toml
setup.cfg
mace/__init__.py
mace/__version__.py
mace/py.typed
mace/calculators/__init__.py
mace/calculators/foundations_models.py
mace/calculators/lammps_mace.py
mace/calculators/lammps_mliap_mace.py
mace/calculators/mace.py
mace/cli/__init__.py
mace/cli/active_learning_md.py
mace/cli/convert_cueq_e3nn.py
mace/cli/convert_device.py
mace/cli/convert_e3nn_cueq.py
mace/cli/create_lammps_model.py
mace/cli/eval_configs.py
mace/cli/fine_tuning_select.py
mace/cli/plot_train.py
mace/cli/preprocess_data.py
mace/cli/run_train.py
mace/cli/select_head.py
mace/cli/visualise_train.py
mace/data/__init__.py
mace/data/atomic_data.py
mace/data/hdf5_dataset.py
mace/data/lmdb_dataset.py
mace/data/neighborhood.py
mace/data/utils.py
mace/modules/__init__.py
mace/modules/blocks.py
mace/modules/irreps_tools.py
mace/modules/loss.py
mace/modules/models.py
mace/modules/radial.py
mace/modules/symmetric_contraction.py
mace/modules/utils.py
mace/modules/wrapper_ops.py
mace/tools/__init__.py
mace/tools/arg_parser.py
mace/tools/arg_parser_tools.py
mace/tools/cg.py
mace/tools/checkpoint.py
mace/tools/compile.py
mace/tools/default_keys.py
mace/tools/finetuning_utils.py
mace/tools/model_script_utils.py
mace/tools/multihead_tools.py
mace/tools/run_train_utils.py
mace/tools/scatter.py
mace/tools/scripts_utils.py
mace/tools/slurm_distributed.py
mace/tools/tables_utils.py
mace/tools/torch_tools.py
mace/tools/train.py
mace/tools/utils.py
mace/tools/fairchem_dataset/__init__.py
mace/tools/fairchem_dataset/lmdb_dataset_tools.py
mace/tools/torch_geometric/__init__.py
mace/tools/torch_geometric/batch.py
mace/tools/torch_geometric/data.py
mace/tools/torch_geometric/dataloader.py
mace/tools/torch_geometric/dataset.py
mace/tools/torch_geometric/seed.py
mace/tools/torch_geometric/utils.py
mace_torch.egg-info/PKG-INFO
mace_torch.egg-info/SOURCES.txt
mace_torch.egg-info/dependency_links.txt
mace_torch.egg-info/entry_points.txt
mace_torch.egg-info/requires.txt
mace_torch.egg-info/top_level.txt
scripts/__init__.py
scripts/eval_configs.py
scripts/preprocess_data.py
scripts/run_train.py
tests/__init__.py
tests/test_benchmark.py
tests/test_calculator.py
tests/test_cg.py
tests/test_compile.py
tests/test_cueq.py
tests/test_data.py
tests/test_finetuning_select.py
tests/test_foundations.py
tests/test_hessian.py
tests/test_lmdb_database.py
tests/test_models.py
tests/test_modules.py
tests/test_multifiles.py
tests/test_preprocess.py
tests/test_run_train.py
tests/test_run_train_allkeys.py
tests/test_schedulefree.py
tests/test_tools.py