LICENSE.md
README.rst
pyproject.toml
TACE.egg-info/PKG-INFO
TACE.egg-info/SOURCES.txt
TACE.egg-info/dependency_links.txt
TACE.egg-info/entry_points.txt
TACE.egg-info/requires.txt
TACE.egg-info/top_level.txt
cartnn/__init__.py
cartnn/_cartesian_harmonics.py
cartnn/_ictd.py
cartnn/_irreps.py
cartnn/_product_basis.py
cartnn/_utils.py
cartnn/_zemin.py
tace/__init__.py
tace/dataset/__init__.py
tace/dataset/dataloader.py
tace/dataset/datamodule.py
tace/dataset/element.py
tace/dataset/graph.py
tace/dataset/neighbour_list.py
tace/dataset/quantity.py
tace/dataset/read.py
tace/dataset/sampler.py
tace/dataset/split.py
tace/dataset/statistics.py
tace/dataset/utils.py
tace/foundations/__init__.py
tace/foundations/download_link.py
tace/interface/__init__.py
tace/interface/ase/__init__.py
tace/interface/ase/calculator.py
tace/interface/lammps/__init__.py
tace/interface/lammps/mliap.py
tace/interface/openmm/__init__.py
tace/interface/openmm/tacepotential.py
tace/interface/openmm/openmm-ml-main/setup.py
tace/interface/openmm/openmm-ml-main/build/lib/openmmml/__init__.py
tace/interface/openmm/openmm-ml-main/build/lib/openmmml/mlpotential.py
tace/interface/openmm/openmm-ml-main/build/lib/openmmml/models/__init__.py
tace/interface/openmm/openmm-ml-main/build/lib/openmmml/models/aimnet2potential.py
tace/interface/openmm/openmm-ml-main/build/lib/openmmml/models/anipotential.py
tace/interface/openmm/openmm-ml-main/build/lib/openmmml/models/deepmdpotential.py
tace/interface/openmm/openmm-ml-main/build/lib/openmmml/models/macepotential.py
tace/interface/openmm/openmm-ml-main/build/lib/openmmml/models/nequippotential.py
tace/interface/openmm/openmm-ml-main/build/lib/openmmml/models/torchmdnetpotential.py
tace/interface/openmm/openmm-ml-main/examples/nequip/run_nequip.py
tace/interface/openmm/openmm-ml-main/openmmml/__init__.py
tace/interface/openmm/openmm-ml-main/openmmml/mlpotential.py
tace/interface/openmm/openmm-ml-main/openmmml/models/__init__.py
tace/interface/openmm/openmm-ml-main/openmmml/models/aimnet2potential.py
tace/interface/openmm/openmm-ml-main/openmmml/models/anipotential.py
tace/interface/openmm/openmm-ml-main/openmmml/models/deepmdpotential.py
tace/interface/openmm/openmm-ml-main/openmmml/models/macepotential.py
tace/interface/openmm/openmm-ml-main/openmmml/models/nequippotential.py
tace/interface/openmm/openmm-ml-main/openmmml/models/torchmdnetpotential.py
tace/interface/openmm/openmm-ml-main/test/TestAIMNet2Potential.py
tace/interface/openmm/openmm-ml-main/test/TestMACEPotential.py
tace/interface/openmm/openmm-ml-main/test/TestMLPotential.py
tace/interface/openmm/openmm-ml-main/test/TestNequIPPotential.py
tace/interface/openmm/openmm-ml-main/test/data/toluene/mace_energies.py
tace/interface/torchsim/__init__.py
tace/interface/torchsim/torchsim.py
tace/lightning/__init__.py
tace/lightning/lit_model.py
tace/lightning/lora.py
tace/lightning/select_model.py
tace/lightning/trainer.py
tace/models/__init__.py
tace/models/v1/__init__.py
tace/models/v1/act.py
tace/models/v1/base.py
tace/models/v1/basis_change.py
tace/models/v1/ch.py
tace/models/v1/ctr.py
tace/models/v1/default.py
tace/models/v1/einsum.py
tace/models/v1/embedding.py
tace/models/v1/gate.py
tace/models/v1/inter.py
tace/models/v1/layers.py
tace/models/v1/linear.py
tace/models/v1/mlp.py
tace/models/v1/paths.py
tace/models/v1/prod.py
tace/models/v1/radial.py
tace/models/v1/readout.py
tace/models/v1/representation.py
tace/models/v1/rotate.py
tace/models/v1/tace.py
tace/models/v1/utils.py
tace/models/v1/wrapper.py
tace/models/v1/wrapper_utils.py
tace/models/v1_sph/__init__.py
tace/models/v1_sph/acc.py
tace/models/v1_sph/default.py
tace/models/v1_sph/inter.py
tace/models/v1_sph/layers.py
tace/models/v1_sph/paths.py
tace/models/v1_sph/prod.py
tace/models/v1_sph/readout.py
tace/models/v1_sph/representation.py
tace/models/v1_sph/tace.py
tace/models/v1_sph/wrapper.py
tace/models/v1_sph/wrapper_utils.py
tace/scripts/__init__.py
tace/scripts/average.py
tace/scripts/clean.py
tace/scripts/convert.py
tace/scripts/download.py
tace/scripts/eval.py
tace/scripts/export.py
tace/scripts/finetune.py
tace/scripts/graph.py
tace/scripts/modify.py
tace/scripts/split.py
tace/scripts/train.py
tace/scripts/update.py
tace/utils/__init__.py
tace/utils/_global.py
tace/utils/callbacks.py
tace/utils/cfg.py
tace/utils/ema.py
tace/utils/env.py
tace/utils/hydra_resolver.py
tace/utils/logger.py
tace/utils/lr_scheduler.py
tace/utils/metrics.py
tace/utils/spectra.py
tace/utils/strategy.py
tace/utils/torch_scatter.py
tace/utils/units.py
tace/utils/utils.py
tace/utils/loss/__init__.py
tace/utils/loss/fn.py
tace/utils/loss/normal.py
tace/utils/loss/special.py
tace/utils/loss/uncertainty.py
test/test_cartesian_harmonics.py
test/test_eqbase.py
test/test_orthogonal.py
test/test_torch_sim.py
test/test_tp_orthogonal.py