LICENSE
README.md
pyproject.toml
src/xnn/__init__.py
src/xnn/__main__.py
src/xnn/cnn/__init__.py
src/xnn/cnn/featurizers/__init__.py
src/xnn/cnn/featurizers/spherical.py
src/xnn/cnn/featurizers/voxel.py
src/xnn/cnn/models/__init__.py
src/xnn/cnn/models/base.py
src/xnn/cnn/models/cnn3d.py
src/xnn/cnn/models/spherical.py
src/xnn/cnn/models/steerable.py
src/xnn/common/__init__.py
src/xnn/common/_torch_compat.py
src/xnn/common/distributed.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/elements.py
src/xnn/common/data/neighborlist.py
src/xnn/common/data/runner_io.py
src/xnn/common/data/hub/__init__.py
src/xnn/common/data/hub/_download.py
src/xnn/common/data/hub/_sqlite.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/ethanol_response.py
src/xnn/common/data/hub/hdnnp4g.py
src/xnn/common/data/hub/lode_dimers.py
src/xnn/common/data/hub/noncovalent.py
src/xnn/common/data/hub/qm7.py
src/xnn/common/data/hub/rmd17.py
src/xnn/common/data/hub/spookynet_states.py
src/xnn/common/data/hub/units.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/finetune/__init__.py
src/xnn/common/finetune/freeze.py
src/xnn/common/finetune/heads.py
src/xnn/common/finetune/lora.py
src/xnn/common/finetune/reference.py
src/xnn/common/finetune/replay.py
src/xnn/common/models/__init__.py
src/xnn/common/models/base.py
src/xnn/common/models/charge_solve.py
src/xnn/common/models/d3.py
src/xnn/common/models/d3_reference.npz
src/xnn/common/models/d4.py
src/xnn/common/models/d4_reference.npz
src/xnn/common/models/dispersion.py
src/xnn/common/models/eeq.py
src/xnn/common/models/electrostatics.py
src/xnn/common/models/fast.py
src/xnn/common/models/les.py
src/xnn/common/models/ops.py
src/xnn/common/models/outputs.py
src/xnn/common/models/pme.py
src/xnn/common/models/reciprocal.py
src/xnn/common/models/recompute.py
src/xnn/common/models/registry.py
src/xnn/common/models/dispersion_fast/__init__.py
src/xnn/common/models/dispersion_fast/_triton.py
src/xnn/common/models/dispersion_fast/atm.py
src/xnn/common/models/dispersion_fast/coulomb.py
src/xnn/common/models/dispersion_fast/eeq.py
src/xnn/common/models/hub/__init__.py
src/xnn/common/models/hub/cache.py
src/xnn/common/models/hub/card.py
src/xnn/common/models/hub/checkpoint.py
src/xnn/common/models/hub/cli.py
src/xnn/common/models/hub/formats.py
src/xnn/common/models/hub/loader.py
src/xnn/common/models/hub/models.json
src/xnn/common/models/hub/registry.py
src/xnn/common/models/hub/zenodo.py
src/xnn/common/train/__init__.py
src/xnn/common/train/callbacks.py
src/xnn/common/train/loggers.py
src/xnn/common/train/losses.py
src/xnn/common/train/trainer.py
src/xnn/dnn/__init__.py
src/xnn/dnn/common/__init__.py
src/xnn/dnn/common/runner.py
src/xnn/dnn/featurizers/__init__.py
src/xnn/dnn/featurizers/acsf.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/hdnnp.py
src/xnn/dnn/models/physnet.py
src/xnn/ffnn/__init__.py
src/xnn/ffnn/common/__init__.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/CHOLiNaKCsFClI_Fedkin_2019.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/constants.py
src/xnn/gnn/fast/__init__.py
src/xnn/gnn/fast/_cueq.py
src/xnn/gnn/fast/conv.py
src/xnn/gnn/fast/symmetric_contraction.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/featurizers/spherical_bessel.py
src/xnn/gnn/models/__init__.py
src/xnn/gnn/models/aimnet2.py
src/xnn/gnn/models/aimnet2_foundation.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/dimenet.py
src/xnn/gnn/models/gemnet.py
src/xnn/gnn/models/mace.py
src/xnn/gnn/models/mace_foundation.py
src/xnn/gnn/models/nequip.py
src/xnn/gnn/models/painn.py
src/xnn/gnn/models/schnet.py
src/xnn/hybrid/__init__.py
src/xnn/hybrid/featurizers/__init__.py
src/xnn/hybrid/featurizers/radial.py
src/xnn/hybrid/models/__init__.py
src/xnn/hybrid/models/bamboo.py
src/xnn/hybrid/models/dispersion.py
src/xnn/hybrid/models/spookynet.py
src/xnn/sqmnn/__init__.py
src/xnn/sqmnn/common/__init__.py
src/xnn/sqmnn/common/constants.py
src/xnn/sqmnn/common/elements.py
src/xnn/sqmnn/common/parameters.py
src/xnn/sqmnn/common/published.py
src/xnn/sqmnn/models/__init__.py
src/xnn/sqmnn/models/angular.py
src/xnn/sqmnn/models/corrections.py
src/xnn/sqmnn/models/derived.py
src/xnn/sqmnn/models/integrals.py
src/xnn/sqmnn/models/methods.py
src/xnn/sqmnn/models/nddo.py
src/xnn/sqmnn/models/scf.py
src/xnn/sqmnn/models/twocenter.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_aimnet2.py
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_benchmark_distributed.py
tests/test_cace.py
tests/test_charge_solve.py
tests/test_cnn3d.py
tests/test_d3.py
tests/test_d4.py
tests/test_d4_large.py
tests/test_d4_md_reuse.py
tests/test_d4_tail.py
tests/test_deploy_torchscript.py
tests/test_dimenet.py
tests/test_dispersion_fast.py
tests/test_distributed.py
tests/test_dreiding.py
tests/test_edge_vectors_single_cell.py
tests/test_exact_constants.py
tests/test_fast_paths.py
tests/test_finetune.py
tests/test_frc.py
tests/test_gemnet.py
tests/test_geometry_precision.py
tests/test_gnn.py
tests/test_hdnnp.py
tests/test_hub.py
tests/test_les.py
tests/test_les_fast.py
tests/test_losses.py
tests/test_mace.py
tests/test_mdi_engine.py
tests/test_mixed_batches.py
tests/test_model_hub.py
tests/test_neighborlist.py
tests/test_neighborlist_backends.py
tests/test_nequip.py
tests/test_opls.py
tests/test_painn.py
tests/test_physnet.py
tests/test_radial_recompute.py
tests/test_reaxff.py
tests/test_s2cnn.py
tests/test_schnet.py
tests/test_se3cnn.py
tests/test_smoke.py
tests/test_spookynet.py
tests/test_sqlite_reader.py
tests/test_sqmnn.py
tests/test_structure_to_graph_device.py
tests/test_torch_compat.py
tests/test_trainer_callbacks.py
tests/test_trainer_distributed.py
tests/test_trainer_ema.py
tests/test_trainer_loggers.py
tests/test_trainer_metrics.py
tests/test_trainer_sampler.py