.clang_format
.clang_format.hook
.gitignore
.gitmodules
.pre-commit-config.yaml
Install.md
Install_cn.md
LICENSE
MANIFEST.in
README.md
README_PYPI.md
about_configs.md
get_started.md
pyproject.toml
requirements.txt
setup.py
ppmat/__init__.py
ppmat/_version.py
ppmat.egg-info/PKG-INFO
ppmat.egg-info/SOURCES.txt
ppmat.egg-info/dependency_links.txt
ppmat.egg-info/not-zip-safe
ppmat.egg-info/requires.txt
ppmat.egg-info/top_level.txt
ppmat/calculator/ase.py
ppmat/datasets/__init__.py
ppmat/datasets/build_matched_name.py
ppmat/datasets/build_molecule.py
ppmat/datasets/build_spectrum.py
ppmat/datasets/build_structure.py
ppmat/datasets/collate_fn.py
ppmat/datasets/custom_data_type.py
ppmat/datasets/density_dataset.py
ppmat/datasets/high_level_water_dataset.py
ppmat/datasets/jarvis_dataset.py
ppmat/datasets/matbench_dataset.py
ppmat/datasets/md17_dataset.py
ppmat/datasets/mp2018_dataset.py
ppmat/datasets/mp2024_dataset.py
ppmat/datasets/mp20_dataset.py
ppmat/datasets/mptrj_dataset.py
ppmat/datasets/msd_nmr_dataset.py
ppmat/datasets/num_atom_crystal_dataset.py
ppmat/datasets/num_atom_dists.py
ppmat/datasets/oc20_s2ef_dataset.py
ppmat/datasets/omol25_dataset.py
ppmat/datasets/qm9_dataset.py
ppmat/datasets/script_split_qm9.py
ppmat/datasets/sfin_dataset.py
ppmat/datasets/small_density_dataset.py
ppmat/datasets/split_mptrj_data.py
ppmat/datasets/tmqm_dataset.py
ppmat/datasets/geometric_data_type/__init__.py
ppmat/datasets/geometric_data_type/batch.py
ppmat/datasets/geometric_data_type/data.py
ppmat/datasets/geometric_data_type/dataset.py
ppmat/datasets/geometric_data_type/utils_geo_data.py
ppmat/datasets/graph_utils/chgnet_graph_utils.py
ppmat/datasets/graph_utils/comformer_graph_utils.py
ppmat/datasets/graph_utils/infgcn_graph_utils.py
ppmat/datasets/graph_utils/spherenet_graph_utils.py
ppmat/datasets/transform/__init__.py
ppmat/datasets/transform/dataset.py
ppmat/datasets/transform/post_process.py
ppmat/datasets/transform/preprocess.py
ppmat/losses/__init__.py
ppmat/losses/diffnmr_loss.py
ppmat/losses/l1_loss.py
ppmat/losses/loss_warper.py
ppmat/losses/mse_loss.py
ppmat/metrics/__init__.py
ppmat/metrics/csp_metric.py
ppmat/metrics/diffnmr_metric.py
ppmat/metrics/diffnmr_streaming_adapter.py
ppmat/metrics/sfin_metric.py
ppmat/metrics/streaming_base.py
ppmat/metrics/utils.py
ppmat/models/__init__.py
ppmat/models/chgnet/chgnet.py
ppmat/models/chgnet/chgnet_graph_converter.py
ppmat/models/chgnet/prefitted_weights.py
ppmat/models/comformer/comformer.py
ppmat/models/comformer/comformer_graph_converter.py
ppmat/models/common/activation.py
ppmat/models/common/basis_utils.py
ppmat/models/common/graph_converter.py
ppmat/models/common/initializer.py
ppmat/models/common/orbital.py
ppmat/models/common/radial_basis.py
ppmat/models/common/sinusoidal_embedding.py
ppmat/models/common/spherical_basis.py
ppmat/models/common/spherical_fourier_bessel.py
ppmat/models/common/time_embedding.py
ppmat/models/common/e3nn/__init__.py
ppmat/models/common/e3nn/paddle_utils.py
ppmat/models/common/e3nn/io/__init__.py
ppmat/models/common/e3nn/io/_cartesian_tensor.py
ppmat/models/common/e3nn/io/_spherical_tensor.py
ppmat/models/common/e3nn/math/__init__.py
ppmat/models/common/e3nn/math/_linalg.py
ppmat/models/common/e3nn/math/_normalize_activation.py
ppmat/models/common/e3nn/math/_reduce.py
ppmat/models/common/e3nn/math/_soft_one_hot_linspace.py
ppmat/models/common/e3nn/math/_soft_unit_step.py
ppmat/models/common/e3nn/math/perm.py
ppmat/models/common/e3nn/nn/__init__.py
ppmat/models/common/e3nn/nn/_activation.py
ppmat/models/common/e3nn/nn/_batchnorm.py
ppmat/models/common/e3nn/nn/_dropout.py
ppmat/models/common/e3nn/nn/_extract.py
ppmat/models/common/e3nn/nn/_fc.py
ppmat/models/common/e3nn/nn/_gate.py
ppmat/models/common/e3nn/nn/_identity.py
ppmat/models/common/e3nn/nn/_normact.py
ppmat/models/common/e3nn/nn/_s2act.py
ppmat/models/common/e3nn/nn/_so3act.py
ppmat/models/common/e3nn/o3/__init__.py
ppmat/models/common/e3nn/o3/_angular_spherical_harmonics.py
ppmat/models/common/e3nn/o3/_irreps.py
ppmat/models/common/e3nn/o3/_linear.py
ppmat/models/common/e3nn/o3/_norm.py
ppmat/models/common/e3nn/o3/_reduce.py
ppmat/models/common/e3nn/o3/_rotation.py
ppmat/models/common/e3nn/o3/_s2grid.py
ppmat/models/common/e3nn/o3/_so3grid.py
ppmat/models/common/e3nn/o3/_spherical_harmonics.py
ppmat/models/common/e3nn/o3/_wigner.py
ppmat/models/common/e3nn/o3/_tensor_product/__init__.py
ppmat/models/common/e3nn/o3/_tensor_product/_codegen.py
ppmat/models/common/e3nn/o3/_tensor_product/_instruction.py
ppmat/models/common/e3nn/o3/_tensor_product/_sub.py
ppmat/models/common/e3nn/o3/_tensor_product/_tensor_product.py
ppmat/models/common/e3nn/o3/irrep/__init__.py
ppmat/models/common/e3nn/util/__init__.py
ppmat/models/common/e3nn/util/_argtools.py
ppmat/models/common/e3nn/util/_context.py
ppmat/models/common/e3nn/util/default_type.py
ppmat/models/common/e3nn/util/jit.py
ppmat/models/common/e3nn/util/paddle_utils.py
ppmat/models/common/e3nn/util/codegen/__init__.py
ppmat/models/common/e3nn/util/codegen/_mixin.py
ppmat/models/common/message_passing/inspector.py
ppmat/models/common/message_passing/message_passing.py
ppmat/models/common/message_passing/typing.py
ppmat/models/diffcsp/diffcsp.py
ppmat/models/diffnmr/diffnmr.py
ppmat/models/diffnmr/diffusion_prior.py
ppmat/models/diffnmr/extra_features_graph.py
ppmat/models/diffnmr/extra_features_molecular_graph.py
ppmat/models/diffnmr/graph_transformer.py
ppmat/models/diffnmr/nmr_encoder.py
ppmat/models/diffnmr/utils/diffgraphformer_utils.py
ppmat/models/diffnmr/utils/diffprior_utils.py
ppmat/models/dimenetpp/dimenetpp.py
ppmat/models/infgcn/infgcn.py
ppmat/models/mateno/mateno.py
ppmat/models/mattergen/gemnet-dT.json
ppmat/models/mattergen/globals.py
ppmat/models/mattergen/mattergen.py
ppmat/models/mattergen/property_embeddings.py
ppmat/models/mattersim/m3gnet.py
ppmat/models/mattersim/m3gnet_graph_converter.py
ppmat/models/mattersim/threebody_indices.c
ppmat/models/mattersim/threebody_indices.pyx
ppmat/models/megnet/megnet.py
ppmat/models/sfin/__init__.py
ppmat/models/sfin/sfin.py
ppmat/models/spherenet/geometry.py
ppmat/models/spherenet/spherenet.py
ppmat/optimizer/__init__.py
ppmat/optimizer/lr_scheduler.py
ppmat/optimizer/optimizer.py
ppmat/predictor/__init__.py
ppmat/predictor/base.py
ppmat/predictor/structures.py
ppmat/sampler/__init__.py
ppmat/sampler/base_sampler.py
ppmat/schedulers/__init__.py
ppmat/schedulers/scheduling_d3pm.py
ppmat/schedulers/scheduling_ddpm.py
ppmat/schedulers/scheduling_diffnmr.py
ppmat/schedulers/scheduling_diffprior.py
ppmat/schedulers/scheduling_lattice_vp.py
ppmat/schedulers/scheduling_sde_ve.py
ppmat/schedulers/scheduling_wrapped_sde_ve.py
ppmat/trainer/__init__.py
ppmat/trainer/base_trainer.py
ppmat/trainer/trainer_state.py
ppmat/trainer/utils.py
ppmat/utils/__init__.py
ppmat/utils/crystal.py
ppmat/utils/download.py
ppmat/utils/eager_comp_setting.py
ppmat/utils/ema.py
ppmat/utils/ext_rdkit.py
ppmat/utils/fix_pgl.py
ppmat/utils/io.py
ppmat/utils/logger.py
ppmat/utils/misc.py
ppmat/utils/paddle_aux.py
ppmat/utils/paddle_utils.py
ppmat/utils/save_load.py
ppmat/utils/scatter.py
ppmat/utils/visualization.py