LICENSE.md
README.md
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
eqx/README.md
eqx/__init__.py
eqx/co3/__init__.py
eqx/co3/cartesian_harmonics.py
eqx/co3/gate.py
eqx/co3/irreps.py
eqx/co3/layout.py
eqx/co3/linear.py
eqx/co3/projector.py
eqx/co3/tensor_product.py
eqx/co3/utils.py
eqx/docs/source/conf.py
eqx/o2/__init__.py
eqx/o2/asymmetric_contraction.py
eqx/o2/circular_harmonics.py
eqx/o2/gate.py
eqx/o2/irreps.py
eqx/o2/linear.py
eqx/o2/local_frame.py
eqx/o2/rotation_matrix.py
eqx/o2/tensor_product.py
eqx/o2/wigner.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/foundations/u_shift.py
tace/interface/__init__.py
tace/interface/ase/__init__.py
tace/interface/ase/calculator.py
tace/interface/ase/general_calculator.py
tace/interface/ase/optimizer.py
tace/interface/lammps/__init__.py
tace/interface/lammps/mliap.py
tace/interface/nvalchemi/__init__.py
tace/interface/nvalchemi/wrapper.py
tace/interface/openmm/__init__.py
tace/interface/torchsim/__init__.py
tace/interface/torchsim/torchsim.py
tace/interface/uspex26/__init__.py
tace/interface/uspex26/relax.py
tace/lightning/__init__.py
tace/lightning/lit_model.py
tace/lightning/lora.py
tace/lightning/loss_skip.py
tace/lightning/torch_model.py
tace/lightning/trainer.py
tace/lightning/u_shift.py
tace/models/__init__.py
tace/models/adapter.py
tace/models/angular.py
tace/models/blocks.py
tace/models/ictd.py
tace/models/kspace.py
tace/models/lammps.py
tace/models/layout.py
tace/models/linear.py
tace/models/mag.py
tace/models/mlp.py
tace/models/normalizer.py
tace/models/radial.py
tace/models/s2.py
tace/models/softmax.py
tace/models/utils.py
tace/models/zemin.py
tace/models/_cart/__init__.py
tace/models/_e3nn/__init__.py
tace/models/_e3nn/base.py
tace/models/_e3nn/basis_change.py
tace/models/_e3nn/default.py
tace/models/_e3nn/dropout.py
tace/models/_e3nn/edge.py
tace/models/_e3nn/fused.py
tace/models/_e3nn/inter.py
tace/models/_e3nn/layer_norm.py
tace/models/_e3nn/legacy_so2.py
tace/models/_e3nn/les.py
tace/models/_e3nn/node.py
tace/models/_e3nn/nonlinear.py
tace/models/_e3nn/o2.py
tace/models/_e3nn/paths.py
tace/models/_e3nn/prod.py
tace/models/_e3nn/readout.py
tace/models/_e3nn/representation.py
tace/models/_e3nn/residual.py
tace/models/_e3nn/scatter_norm.py
tace/models/_e3nn/symmetric_contraction.py
tace/models/_e3nn/tace.py
tace/models/_e3nn/ue.py
tace/models/_e3nn/wigner6j.py
tace/models/compile/__init__.py
tace/models/compile/aot.py
tace/models/compile/compile.py
tace/models/compile/tace.py
tace/models/compile/wrapper.py
tace/models/cue/__init__.py
tace/models/cue/_tp_scatter.py
tace/models/cue/_tp_uuu.py
tace/models/cue/paths.py
tace/models/eqt/__init__.py
tace/models/eqt/_tp_uuu.py
tace/models/eqt/equitorch/__init__.py
tace/models/eqt/equitorch/irreps/__init__.py
tace/models/eqt/equitorch/nn/__init__.py
tace/models/eqt/equitorch/nn/sparse_product.py
tace/models/eqt/equitorch/nn/tensor_products.py
tace/models/eqt/equitorch/structs/__init__.py
tace/models/oeq/__init__.py
tace/models/oeq/_tp_scatter.py
tace/models/scf/README.md
tace/models/scf/__init__.py
tace/models/scf/electrostatics.py
tace/models/scf/energy_functional.py
tace/models/scf/fixed_point.py
tace/models/scf/local.py
tace/models/scf/loss.py
tace/models/scf/model.py
tace/models/scf/qeq.py
tace/models/scf/readout.py
tace/models/scf/state.py
tace/models/scf/utils.py
tace/models/scf/longrange/LICENSE.md
tace/models/scf/longrange/NOTICE.md
tace/models/scf/longrange/__init__.py
tace/models/scf/longrange/__version__.py
tace/models/scf/longrange/energy.py
tace/models/scf/longrange/features.py
tace/models/scf/longrange/gto_utils.py
tace/models/scf/longrange/kspace.py
tace/models/scf/longrange/realspace_electrostatics.py
tace/models/scf/longrange/realspace_grid_integrals.py
tace/models/scf/longrange/slabs.py
tace/models/scf/longrange/utils.py
tace/scripts/__init__.py
tace/scripts/average.py
tace/scripts/clean.py
tace/scripts/convert.py
tace/scripts/eval.py
tace/scripts/export_eval.py
tace/scripts/export_lammps.py
tace/scripts/export_train.py
tace/scripts/finetune.py
tace/scripts/split.py
tace/scripts/train.py
tace/scripts/update.py
tace/scripts/utils/__init__.py
tace/scripts/utils/check_equi.py
tace/scripts/utils/check_soc.py
tace/scripts/utils/convert_to_xyz.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/mask_metrics.py
tace/utils/metrics.py
tace/utils/metrics_bake.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/common.py
tace/utils/loss/dens.py
tace/utils/loss/huber_fn.py
tace/utils/loss/l2mae_fn.py
tace/utils/loss/mae_fn.py
tace/utils/loss/mse_fn.py
tace/utils/loss/normal.py
tace/utils/loss/registry.py
tace/utils/loss/special_fn.py
tace/utils/loss/uncertainty.py
tace/utils/lr_scheduler/__init__.py
tace/utils/lr_scheduler/warmup.py
tace/utils/lr_scheduler/wsd.py
tace/utils/optimizer/__init__.py
tace/utils/optimizer/hybrid_muon.py
tace/utils/optimizer/soap.py
tests/test_co3.py
tests/test_compile.py
tests/test_eqt.py
tests/test_les.py
tests/test_loss.py
tests/test_magnetic_optimizer.py
tests/test_o2.py
tests/test_scf.py
tests/test_wigner6j.py