LICENSE
README.md
pyproject.toml
src/xnn/__init__.py
src/xnn/__main__.py
src/xnn/cnn/__init__.py
src/xnn/cnn/models/__init__.py
src/xnn/cnn/models/schnet.py
src/xnn/common/__init__.py
src/xnn/common/_torch_compat.py
src/xnn/common/benchmark/__init__.py
src/xnn/common/benchmark/config.py
src/xnn/common/benchmark/energy.py
src/xnn/common/benchmark/metrics.py
src/xnn/common/benchmark/report.py
src/xnn/common/benchmark/runner.py
src/xnn/common/cli/__init__.py
src/xnn/common/cli/main.py
src/xnn/common/config/__init__.py
src/xnn/common/config/coerce.py
src/xnn/common/config/loaders.py
src/xnn/common/config/schema.py
src/xnn/common/config/translate.py
src/xnn/common/data/__init__.py
src/xnn/common/data/ase_io.py
src/xnn/common/data/atomic_data.py
src/xnn/common/data/dataset.py
src/xnn/common/data/neighborlist.py
src/xnn/common/data/hub/__init__.py
src/xnn/common/data/hub/_download.py
src/xnn/common/data/hub/ani1.py
src/xnn/common/data/hub/ani1ccx.py
src/xnn/common/data/hub/ani1x.py
src/xnn/common/data/hub/ani2x.py
src/xnn/common/data/hub/argon_md.py
src/xnn/common/data/hub/base.py
src/xnn/common/data/hub/lode_dimers.py
src/xnn/common/data/hub/rmd17.py
src/xnn/common/deploy/__init__.py
src/xnn/common/deploy/ase_calculator.py
src/xnn/common/deploy/lammps.py
src/xnn/common/deploy/mdi_engine.py
src/xnn/common/deploy/torchscript.py
src/xnn/common/featurizers/__init__.py
src/xnn/common/featurizers/base.py
src/xnn/common/featurizers/cutoff.py
src/xnn/common/featurizers/radial.py
src/xnn/common/models/__init__.py
src/xnn/common/models/base.py
src/xnn/common/models/les.py
src/xnn/common/models/ops.py
src/xnn/common/models/outputs.py
src/xnn/common/models/registry.py
src/xnn/common/train/__init__.py
src/xnn/common/train/losses.py
src/xnn/common/train/trainer.py
src/xnn/dnn/__init__.py
src/xnn/dnn/featurizers/__init__.py
src/xnn/dnn/featurizers/aev.py
src/xnn/dnn/featurizers/symmetry_functions.py
src/xnn/dnn/models/__init__.py
src/xnn/dnn/models/ani.py
src/xnn/dnn/models/base.py
src/xnn/dnn/models/d3.py
src/xnn/dnn/models/d3_tables.npz
src/xnn/dnn/models/hdnnp.py
src/xnn/dnn/models/physnet.py
src/xnn/ffnn/__init__.py
src/xnn/ffnn/common/__init__.py
src/xnn/ffnn/common/elements.py
src/xnn/ffnn/common/frc.py
src/xnn/ffnn/common/typing.py
src/xnn/ffnn/data/LICENSE-SEAMM
src/xnn/ffnn/data/README.md
src/xnn/ffnn/data/dreiding.frc
src/xnn/ffnn/data/lopls.frc
src/xnn/ffnn/data/oplsaa.frc
src/xnn/ffnn/data/oplsaa_1996.frc
src/xnn/ffnn/data/reaxff/CHLiOFSi_Yun_2017.frc
src/xnn/ffnn/data/reaxff/CHNOFSClNiPt_FC_2013.frc
src/xnn/ffnn/data/reaxff/CHNO_HNS_2014.frc
src/xnn/ffnn/data/reaxff/CHNO_RDX_2003.frc
src/xnn/ffnn/data/reaxff/CHOFe_FeOH_2010.frc
src/xnn/ffnn/data/reaxff/CHOV_VOH_2008.frc
src/xnn/ffnn/data/reaxff/CHO_cho_2008.frc
src/xnn/ffnn/data/reaxff/CH_2018.frc
src/xnn/ffnn/data/reaxff/CLiSi_Guifo_2023.frc
src/xnn/ffnn/data/reaxff/HBNO_AB_2010.frc
src/xnn/ffnn/data/reaxff/HOAu_AuO_2010.frc
src/xnn/ffnn/data/reaxff/HOZn_ZNOH_2010.frc
src/xnn/ffnn/models/__init__.py
src/xnn/ffnn/models/dreiding.py
src/xnn/ffnn/models/dreidinglib.py
src/xnn/ffnn/models/ffield.py
src/xnn/ffnn/models/geometry.py
src/xnn/ffnn/models/opls.py
src/xnn/ffnn/models/oplslib.py
src/xnn/ffnn/models/reaxff.py
src/xnn/ffnn/models/topology.py
src/xnn/gnn/__init__.py
src/xnn/gnn/featurizers/__init__.py
src/xnn/gnn/featurizers/cartesian.py
src/xnn/gnn/featurizers/cutoff.py
src/xnn/gnn/featurizers/radial.py
src/xnn/gnn/featurizers/spherical.py
src/xnn/gnn/models/__init__.py
src/xnn/gnn/models/allegro.py
src/xnn/gnn/models/base.py
src/xnn/gnn/models/blocks.py
src/xnn/gnn/models/cace.py
src/xnn/gnn/models/mace.py
src/xnn/gnn/models/mace_foundation.py
src/xnn/gnn/models/nequip.py
src/xnn/hybrid/__init__.py
src/xnn/hybrid/models/__init__.py
src/xnn/hybrid/models/bamboo.py
src/xnn/hybrid/models/dispersion.py
src/xnn/transformer/__init__.py
src/xnn/transformer/attention.py
src/xnn/transformer/featurizers/__init__.py
src/xnn/transformer/featurizers/radial.py
src/xnns.egg-info/PKG-INFO
src/xnns.egg-info/SOURCES.txt
src/xnns.egg-info/dependency_links.txt
src/xnns.egg-info/entry_points.txt
src/xnns.egg-info/requires.txt
src/xnns.egg-info/top_level.txt
tests/test_allegro.py
tests/test_ani.py
tests/test_ase_io.py
tests/test_atom_typing.py
tests/test_bamboo.py
tests/test_benchmark.py
tests/test_cace.py
tests/test_deploy_torchscript.py
tests/test_dreiding.py
tests/test_frc.py
tests/test_gnn.py
tests/test_hub.py
tests/test_les.py
tests/test_mace.py
tests/test_neighborlist.py
tests/test_neighborlist_backends.py
tests/test_nequip.py
tests/test_opls.py
tests/test_physnet.py
tests/test_reaxff.py
tests/test_schnet.py
tests/test_smoke.py
tests/test_structure_to_graph_device.py
tests/test_torch_compat.py
tests/test_trainer_distributed.py