.gitignore
LICENSE
MANIFEST.in
README.md
pyproject.toml
equitrain/__init__.py
equitrain/__main__.py
equitrain/_version.py
equitrain/argparser.py
equitrain/checkpoint.py
equitrain/evaluate.py
equitrain/logger.py
equitrain/loss_metrics.py
equitrain/model_wrappers.py
equitrain/predict.py
equitrain/preprocess.py
equitrain/train.py
equitrain.egg-info/PKG-INFO
equitrain.egg-info/SOURCES.txt
equitrain.egg-info/dependency_links.txt
equitrain.egg-info/entry_points.txt
equitrain.egg-info/requires.txt
equitrain.egg-info/scm_file_list.json
equitrain.egg-info/scm_version.json
equitrain.egg-info/top_level.txt
equitrain/backends/__init__.py
equitrain/backends/jax_backend.py
equitrain/backends/jax_checkpoint.py
equitrain/backends/jax_evaluate.py
equitrain/backends/jax_freeze.py
equitrain/backends/jax_loss.py
equitrain/backends/jax_loss_fn.py
equitrain/backends/jax_loss_metrics.py
equitrain/backends/jax_nnx_compat.py
equitrain/backends/jax_optimizer.py
equitrain/backends/jax_predict.py
equitrain/backends/jax_runtime.py
equitrain/backends/jax_scheduler.py
equitrain/backends/jax_utils.py
equitrain/backends/scheduler_common.py
equitrain/backends/torch_backend.py
equitrain/backends/torch_checkpoint.py
equitrain/backends/torch_evaluate.py
equitrain/backends/torch_freeze.py
equitrain/backends/torch_loss.py
equitrain/backends/torch_loss_fn.py
equitrain/backends/torch_loss_metrics.py
equitrain/backends/torch_model.py
equitrain/backends/torch_optimizer.py
equitrain/backends/torch_predict.py
equitrain/backends/torch_scheduler.py
equitrain/backends/torch_utils.py
equitrain/backends/jax_wrappers/__init__.py
equitrain/backends/jax_wrappers/ani.py
equitrain/backends/jax_wrappers/m3gnet.py
equitrain/backends/jax_wrappers/mace.py
equitrain/backends/torch_derivatives/force.py
equitrain/backends/torch_derivatives/stress.py
equitrain/backends/torch_wrappers/__init__.py
equitrain/backends/torch_wrappers/ani.py
equitrain/backends/torch_wrappers/base.py
equitrain/backends/torch_wrappers/m3gnet.py
equitrain/backends/torch_wrappers/mace.py
equitrain/backends/torch_wrappers/orb.py
equitrain/backends/torch_wrappers/sevennet.py
equitrain/calculators/__init__.py
equitrain/calculators/jax_wrapper.py
equitrain/calculators/torch_wrapper.py
equitrain/data/__init__.py
equitrain/data/atomic.py
equitrain/data/configuration.py
equitrain/data/neighborhood.py
equitrain/data/statistics_data.py
equitrain/data/backend_jax/__init__.py
equitrain/data/backend_jax/atoms_to_graphs.py
equitrain/data/backend_jax/atoms_to_graphs_impl.py
equitrain/data/backend_jax/loaders.py
equitrain/data/backend_jax/loaders_impl.py
equitrain/data/backend_jax/loaders_impl_cache.py
equitrain/data/backend_jax/statistics.py
equitrain/data/backend_torch/__init__.py
equitrain/data/backend_torch/atoms_to_graphs.py
equitrain/data/backend_torch/equiload_loader.py
equitrain/data/backend_torch/loaders.py
equitrain/data/backend_torch/loaders_impl.py
equitrain/data/backend_torch/loaders_reaction.py
equitrain/data/backend_torch/scatter.py
equitrain/data/backend_torch/statistics.py
equitrain/data/backend_torch/utility.py
equitrain/data/format_hdf5/__init__.py
equitrain/data/format_hdf5/dataset.py
equitrain/data/format_lmdb/__init__.py
equitrain/data/format_lmdb/lmdb.py
equitrain/data/format_xyz/__init__.py
equitrain/data/format_xyz/reader.py
equitrain/finetune/__init__.py
equitrain/finetune/_layer_selection.py
equitrain/finetune/_lora_common.py
equitrain/finetune/_torch_common.py
equitrain/finetune/delta_jax.py
equitrain/finetune/delta_torch.py
equitrain/finetune/freeze_torch.py
equitrain/finetune/lora_jax.py
equitrain/finetune/lora_torch.py
equitrain/scripts/__init__.py
equitrain/scripts/equitrain.py
equitrain/scripts/equitrain_evaluate.py
equitrain/scripts/equitrain_export.py
equitrain/scripts/equitrain_hdf5_benchmark.py
equitrain/scripts/equitrain_hdf5_info.py
equitrain/scripts/equitrain_inspect.py
equitrain/scripts/equitrain_predict.py
equitrain/scripts/equitrain_preprocess.py
equitrain/utility_test/__init__.py
equitrain/utility_test/mace_support.py
equitrain/utility_test/wrapper_ani.py
equitrain/utility_test/wrapper_m3gnet.py
equitrain/utility_test/wrapper_mace.py
equitrain/utility_test/wrapper_orb.py
equitrain/utility_test/wrapper_sevennet.py