CHANGELOG.md
CONTRIBUTING.rst
LICENSE
MANIFEST.in
README.md
pyproject.toml
diep/__init__.py
diep/config.py
diep/evaluate.py
diep/export.py
diep/matpes.py
diep/pretrained.py
diep/train.py
diep.egg-info/PKG-INFO
diep.egg-info/SOURCES.txt
diep.egg-info/dependency_links.txt
diep.egg-info/requires.txt
diep.egg-info/top_level.txt
diep/apps/__init__.py
diep/apps/pes.py
diep/ext/__init__.py
diep/ext/ase.py
diep/graph/__init__.py
diep/graph/compute.py
diep/graph/converters.py
diep/graph/data.py
diep/layers/__init__.py
diep/layers/_activations.py
diep/layers/_atom_ref.py
diep/layers/_core.py
diep/layers/_diep.py
diep/layers/_diep_core.py
diep/layers/_embedding.py
diep/layers/_graph_convolution.py
diep/layers/_readout.py
diep/layers/_three_body.py
diep/layers/_zbl.py
diep/models/__init__.py
diep/models/_core.py
diep/models/_diep.py
diep/pretrained_models/diep_fold1/PROVENANCE.json
diep/pretrained_models/diep_fold1/model.json
diep/pretrained_models/diep_fold1/model.pt
diep/pretrained_models/diep_fold1/state.pt
diep/utils/__init__.py
diep/utils/cutoff.py
diep/utils/io.py
diep/utils/training.py
tests/test_ase_and_ref_regressions.py
tests/test_batching_regressions.py
tests/test_bond_anchored_triplets.py
tests/test_canonicalisation_tiebreak.py
tests/test_derivative_flag_regressions.py
tests/test_metric_weighting_regressions.py
tests/test_parent_bond_index_space.py
tests/test_release.py
tests/test_use_edges_scoping.py