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Section Navigation

  • xnn.common
    • xnn.common.benchmark
      • xnn.common.benchmark.config
        • xnn.common.benchmark.config.from_dict
        • xnn.common.benchmark.config.from_yaml
        • xnn.common.benchmark.config.BenchmarkConfig
        • xnn.common.benchmark.config.ModelEntry
        • xnn.common.benchmark.config.OutputConfig
      • xnn.common.benchmark.energy
        • xnn.common.benchmark.energy.build_e0_lookup
        • xnn.common.benchmark.energy.dataset_structures
        • xnn.common.benchmark.energy.fit_atomic_energies
      • xnn.common.benchmark.metrics
        • xnn.common.benchmark.metrics.available_metrics
        • xnn.common.benchmark.metrics.collect_predictions
        • xnn.common.benchmark.metrics.get_metric
        • xnn.common.benchmark.metrics.load_custom_metric
        • xnn.common.benchmark.metrics.mae
        • xnn.common.benchmark.metrics.mse
        • xnn.common.benchmark.metrics.prediction_pairs
        • xnn.common.benchmark.metrics.register_metric
        • xnn.common.benchmark.metrics.rmse
        • xnn.common.benchmark.metrics.score
      • xnn.common.benchmark.report
        • xnn.common.benchmark.report.apply_units
        • xnn.common.benchmark.report.available_writers
        • xnn.common.benchmark.report.columns
        • xnn.common.benchmark.report.format_table
        • xnn.common.benchmark.report.register_writer
        • xnn.common.benchmark.report.write
        • xnn.common.benchmark.report.write_all
        • xnn.common.benchmark.report.write_csv
        • xnn.common.benchmark.report.write_json
        • xnn.common.benchmark.report.write_markdown
      • xnn.common.benchmark.runner
        • xnn.common.benchmark.runner.column_units
        • xnn.common.benchmark.runner.merge_parts
        • xnn.common.benchmark.runner.part_tag
        • xnn.common.benchmark.runner.run_benchmark
        • xnn.common.benchmark.runner.run_parallel
        • xnn.common.benchmark.runner.select_entries
        • xnn.common.benchmark.runner.write_part
        • xnn.common.benchmark.runner.write_report
        • xnn.common.benchmark.runner.Benchmark
    • xnn.common.cli
      • xnn.common.cli.main
    • xnn.common.config
      • xnn.common.config.coerce
        • xnn.common.config.coerce.coerce_per_species
        • xnn.common.config.coerce.coerce_species
      • xnn.common.config.loaders
        • xnn.common.config.loaders.apply_overrides
        • xnn.common.config.loaders.from_argparse
        • xnn.common.config.loaders.from_dict
        • xnn.common.config.loaders.from_hydra
        • xnn.common.config.loaders.from_yaml
      • xnn.common.config.schema
        • xnn.common.config.schema.normalize_subtracted_dispersion
        • xnn.common.config.schema.Config
        • xnn.common.config.schema.DataConfig
        • xnn.common.config.schema.ModelConfig
        • xnn.common.config.schema.OptimConfig
        • xnn.common.config.schema.TrainerConfig
      • xnn.common.config.translate
        • xnn.common.config.translate.register_key_translation
        • xnn.common.config.translate.translate_model_keys
    • xnn.common.data
      • xnn.common.data.ase_io
        • xnn.common.data.ase_io.atoms_to_structure
        • xnn.common.data.ase_io.load_structures
      • xnn.common.data.atomic_data
        • xnn.common.data.atomic_data.EDGE_BLOCK
        • xnn.common.data.atomic_data.AtomicGraph
      • xnn.common.data.dataset
        • xnn.common.data.dataset.collate
        • xnn.common.data.dataset.energy_labelled
        • xnn.common.data.dataset.structure_to_graph
        • xnn.common.data.dataset.AtomicDataset
      • xnn.common.data.elements
        • xnn.common.data.elements.atomic_number
      • xnn.common.data.hub
        • xnn.common.data.hub.ani1
        • xnn.common.data.hub.ani1ccx
        • xnn.common.data.hub.ani1x
        • xnn.common.data.hub.ani2x
        • xnn.common.data.hub.argon_md
        • xnn.common.data.hub.base
        • xnn.common.data.hub.ethanol_response
        • xnn.common.data.hub.hdnnp4g
        • xnn.common.data.hub.lode_dimers
        • xnn.common.data.hub.noncovalent
        • xnn.common.data.hub.qm7
        • xnn.common.data.hub.rmd17
        • xnn.common.data.hub.spookynet_states
        • xnn.common.data.hub.units
      • xnn.common.data.neighborlist
        • xnn.common.data.neighborlist.build_neighbor_list
      • xnn.common.data.runner_io
        • xnn.common.data.runner_io.DEFAULT_COLUMNS
        • xnn.common.data.runner_io.iter_runner_data
        • xnn.common.data.runner_io.read_runner_data
        • xnn.common.data.runner_io.write_runner_data
    • xnn.common.deploy
      • xnn.common.deploy.ase_calculator
        • xnn.common.deploy.ase_calculator.XNNCalculator
      • xnn.common.deploy.lammps
        • xnn.common.deploy.lammps.export_to_lammps
        • xnn.common.deploy.lammps.export_torchscript
        • xnn.common.deploy.lammps.LAMMPSWrapper
      • xnn.common.deploy.mdi_engine
        • xnn.common.deploy.mdi_engine.main
        • xnn.common.deploy.mdi_engine.MDIEngine
      • xnn.common.deploy.torchscript
        • xnn.common.deploy.torchscript.build_neighbor_list_ts
        • xnn.common.deploy.torchscript.export_torchscript_potential
        • xnn.common.deploy.torchscript.split_wrappers
        • xnn.common.deploy.torchscript.TorchScriptPotential
    • xnn.common.distributed
      • xnn.common.distributed.all_gather_cat
      • xnn.common.distributed.all_reduce_sum
      • xnn.common.distributed.barrier
      • xnn.common.distributed.destroy_process_group
      • xnn.common.distributed.init_process_group
      • xnn.common.distributed.is_distributed
      • xnn.common.distributed.is_main
      • xnn.common.distributed.merge_dicts
      • xnn.common.distributed.rank
      • xnn.common.distributed.shard_indices
      • xnn.common.distributed.world_size
    • xnn.common.featurizers
      • xnn.common.featurizers.base
        • xnn.common.featurizers.base.Featurizer
      • xnn.common.featurizers.cutoff
        • xnn.common.featurizers.cutoff.CosineCutoff
        • xnn.common.featurizers.cutoff.MollifierCutoff
      • xnn.common.featurizers.radial
        • xnn.common.featurizers.radial.GaussianRBF
    • xnn.common.finetune
      • xnn.common.finetune.freeze
        • xnn.common.finetune.freeze.count_parameters
        • xnn.common.finetune.freeze.freeze_parameters
      • xnn.common.finetune.heads
        • xnn.common.finetune.heads.find_multihead
        • xnn.common.finetune.heads.head_module_names
        • xnn.common.finetune.heads.head_names
        • xnn.common.finetune.heads.head_options
        • xnn.common.finetune.heads.label_head
        • xnn.common.finetune.heads.MultiHead
      • xnn.common.finetune.lora
        • xnn.common.finetune.lora.DEFAULT_RANK
        • xnn.common.finetune.lora.DEFAULT_ALPHA
        • xnn.common.finetune.lora.DEFAULT_INIT_STD
        • xnn.common.finetune.lora.has_lora
        • xnn.common.finetune.lora.inject_lora
        • xnn.common.finetune.lora.lora_modules
        • xnn.common.finetune.lora.lora_options
        • xnn.common.finetune.lora.lora_parameters
        • xnn.common.finetune.lora.merge_lora
        • xnn.common.finetune.lora.register_lora_target
        • xnn.common.finetune.lora.LoRAAdapter
        • xnn.common.finetune.lora.LoRAEquivariantLinear
      • xnn.common.finetune.reference
        • xnn.common.finetune.reference.REFERENCE_MARKERS
        • xnn.common.finetune.reference.average_atomic_energies
        • xnn.common.finetune.reference.composition_matrix
        • xnn.common.finetune.reference.estimate_atomic_energies
        • xnn.common.finetune.reference.get_atomic_energies
        • xnn.common.finetune.reference.predict_energies
        • xnn.common.finetune.reference.reference_markers
        • xnn.common.finetune.reference.set_atomic_energies
        • xnn.common.finetune.reference.species_of
      • xnn.common.finetune.replay
        • xnn.common.finetune.replay.REPLAY_FILTERS
        • xnn.common.finetune.replay.element_filter
        • xnn.common.finetune.replay.pseudolabel
        • xnn.common.finetune.replay.select_replay
    • xnn.common.models
      • xnn.common.models.base
        • xnn.common.models.base.InteratomicPotential
      • xnn.common.models.charge_solve
        • xnn.common.models.charge_solve.ION_CHARGES
        • xnn.common.models.charge_solve.bonded_fragments
        • xnn.common.models.charge_solve.charge_energy
        • xnn.common.models.charge_solve.coulomb_matrix
        • xnn.common.models.charge_solve.covalent_radii
        • xnn.common.models.charge_solve.fragment_targets
        • xnn.common.models.charge_solve.gaussian_coulomb_matrix
        • xnn.common.models.charge_solve.ion_charge_table
        • xnn.common.models.charge_solve.solve_charges
      • xnn.common.models.d3
        • xnn.common.models.d3.REFERENCE_SETS
        • xnn.common.models.d3.d3_c6ab
        • xnn.common.models.d3.d3_rcov
        • xnn.common.models.d3.d3_r2r4
        • xnn.common.models.d3.PBE0_D3BJ
        • xnn.common.models.d3.d3_options_from_extra
        • xnn.common.models.d3.edisp
        • xnn.common.models.d3.legacy_c6_table
        • xnn.common.models.d3.reference_tables
        • xnn.common.models.d3.D3Dispersion
        • xnn.common.models.d3.DFTD3
      • xnn.common.models.d4
        • xnn.common.models.d4.DEFAULT_CUTOFF_EEQ
        • xnn.common.models.d4.AUTO_LARGE_PERIODIC
        • xnn.common.models.d4.c6_matrix
        • xnn.common.models.d4.d4_options_from_extra
        • xnn.common.models.d4.enable_eeq_reuse
        • xnn.common.models.d4.D4Dispersion
        • xnn.common.models.d4.DFTD4
      • xnn.common.models.dispersion
        • xnn.common.models.dispersion.auto_triplet_chunk
        • xnn.common.models.dispersion.edge_cell_shifts
        • xnn.common.models.dispersion.evaluate_on_graph
        • xnn.common.models.dispersion.gaussian_reference_weights
        • xnn.common.models.dispersion.options_from_extra
        • xnn.common.models.dispersion.pair_edge_keys
        • xnn.common.models.dispersion.switching_function
        • xnn.common.models.dispersion.three_body_energy
        • xnn.common.models.dispersion.three_body_energy_chunked
        • xnn.common.models.dispersion.triplet_cache_budget
        • xnn.common.models.dispersion.triplet_energy
        • xnn.common.models.dispersion.DispersionCorrection
      • xnn.common.models.dispersion_fast
        • xnn.common.models.dispersion_fast.AUTO_POLICY
        • xnn.common.models.dispersion_fast.atm
        • xnn.common.models.dispersion_fast.coulomb
        • xnn.common.models.dispersion_fast.eeq
      • xnn.common.models.eeq
        • xnn.common.models.eeq.EWALD_EPS
        • xnn.common.models.eeq.CG_TOL
        • xnn.common.models.eeq.LU_MAX_ATOMS
        • xnn.common.models.eeq.ROW_CHUNK
        • xnn.common.models.eeq.SF_BUDGET
        • xnn.common.models.eeq.DENSE_REUSE_MAX_ATOMS
        • xnn.common.models.eeq.eeq_charges_large
        • xnn.common.models.eeq.ewald_alpha
        • xnn.common.models.eeq.lu_solve_implicit
        • xnn.common.models.eeq.lu_solve_refined
        • xnn.common.models.eeq.reciprocal_vectors
        • xnn.common.models.eeq.reciprocal_weights
        • xnn.common.models.eeq.EEQReuse
        • xnn.common.models.eeq.EEQSystem
      • xnn.common.models.electrostatics
        • xnn.common.models.electrostatics.COULOMB_CONSTANT
        • xnn.common.models.electrostatics.RECIPROCAL_BUDGET
        • xnn.common.models.electrostatics.all_pairs
        • xnn.common.models.electrostatics.coulomb_direct
        • xnn.common.models.electrostatics.coulomb_dsf
        • xnn.common.models.electrostatics.coulomb_ewald
        • xnn.common.models.electrostatics.coulomb_pme
        • xnn.common.models.electrostatics.ewald_corrections
        • xnn.common.models.electrostatics.ewald_mesh_sizes
        • xnn.common.models.electrostatics.ewald_parameters
        • xnn.common.models.electrostatics.ewald_real
        • xnn.common.models.electrostatics.ewald_reciprocal
        • xnn.common.models.electrostatics.reciprocal_lattice
      • xnn.common.models.fast
        • xnn.common.models.fast.deactivate
        • xnn.common.models.fast.fast_modules
        • xnn.common.models.fast.iter_fast_capable
        • xnn.common.models.fast.resolve_use_fast
        • xnn.common.models.fast.select
        • xnn.common.models.fast.set_use_fast
        • xnn.common.models.fast.warn_float32_once
        • xnn.common.models.fast.AutoPolicy
        • xnn.common.models.fast.FastPathModule
        • xnn.common.models.fast.FastPathPrecisionWarning
      • xnn.common.models.hub
        • xnn.common.models.hub.cache
        • xnn.common.models.hub.card
        • xnn.common.models.hub.checkpoint
        • xnn.common.models.hub.cli
        • xnn.common.models.hub.formats
        • xnn.common.models.hub.loader
        • xnn.common.models.hub.registry
        • xnn.common.models.hub.zenodo
      • xnn.common.models.les
        • xnn.common.models.les.FAST_BLOCK_ENTRIES
        • xnn.common.models.les.AUTO_POLICY
        • xnn.common.models.les.LATENT_CHARGE_PER_E
        • xnn.common.models.les.intra_structure_pairs
        • xnn.common.models.les.periodic_structures
        • xnn.common.models.les.smooth_size
        • xnn.common.models.les.EwaldSummation
        • xnn.common.models.les.LatentEwald
      • xnn.common.models.ops
        • xnn.common.models.ops.ATOMIC_MASSES
        • xnn.common.models.ops.build_triplets
        • xnn.common.models.ops.cell_volume
        • xnn.common.models.ops.center_of_mass
        • xnn.common.models.ops.glorot_orthogonal_
        • xnn.common.models.ops.make_activation
        • xnn.common.models.ops.scatter_sum
        • xnn.common.models.ops.segment_sum
        • xnn.common.models.ops.shifted_softplus
        • xnn.common.models.ops.softplus_inverse
        • xnn.common.models.ops.structure_sum
        • xnn.common.models.ops.GaussianActivation
        • xnn.common.models.ops.ScaledTanh
        • xnn.common.models.ops.ShiftedSoftplus
        • xnn.common.models.ops.Softplus
        • xnn.common.models.ops.Square
      • xnn.common.models.outputs
        • xnn.common.models.outputs.ForceStressOutput
      • xnn.common.models.pme
        • xnn.common.models.pme.bspline_moduli
        • xnn.common.models.pme.bspline_weights
        • xnn.common.models.pme.mesh_wavevectors
        • xnn.common.models.pme.pme_mesh
        • xnn.common.models.pme.pme_reciprocal
        • xnn.common.models.pme.pme_weighted_sum
        • xnn.common.models.pme.spline_moduli
        • xnn.common.models.pme.spread_charges
      • xnn.common.models.reciprocal
        • xnn.common.models.reciprocal.complex_dtype
        • xnn.common.models.reciprocal.half_space
        • xnn.common.models.reciprocal.structure_factors
        • xnn.common.models.reciprocal.unit
        • xnn.common.models.reciprocal.PhaseColumns
      • xnn.common.models.recompute
        • xnn.common.models.recompute.recompute
      • xnn.common.models.registry
        • xnn.common.models.registry.FINETUNE_KEYS
        • xnn.common.models.registry.add_dispersion
        • xnn.common.models.registry.available_models
        • xnn.common.models.registry.build_model
        • xnn.common.models.registry.core_model
        • xnn.common.models.registry.deployment_config
        • xnn.common.models.registry.has_electrostatics
        • xnn.common.models.registry.prepare_model
        • xnn.common.models.registry.recorded_dispersion
        • xnn.common.models.registry.register_model
        • xnn.common.models.registry.replace_module
        • xnn.common.models.registry.resolve_dispersion
    • xnn.common.train
      • xnn.common.train.callbacks
        • xnn.common.train.callbacks.monitored_value
        • xnn.common.train.callbacks.Callback
        • xnn.common.train.callbacks.EarlyStopping
        • xnn.common.train.callbacks.ModelCheckpoint
        • xnn.common.train.callbacks.ProgressBar
      • xnn.common.train.loggers
        • xnn.common.train.loggers.LOGGERS
        • xnn.common.train.loggers.build_loggers
        • xnn.common.train.loggers.CSVLogger
        • xnn.common.train.loggers.ConsoleLogger
        • xnn.common.train.loggers.Logger
        • xnn.common.train.loggers.TensorBoardLogger
      • xnn.common.train.losses
        • xnn.common.train.losses.weighted_loss
      • xnn.common.train.trainer
        • xnn.common.train.trainer.resolve_device
        • xnn.common.train.trainer.Trainer
  • xnn.gnn
    • xnn.gnn.constants
      • xnn.gnn.constants.exact_float64_constants
      • xnn.gnn.constants.register_constant
      • xnn.gnn.constants.restore_exact
    • xnn.gnn.fast
      • xnn.gnn.fast.AUTO_POLICY
      • xnn.gnn.fast.conv
        • xnn.gnn.fast.conv.ConvTensorProduct
      • xnn.gnn.fast.symmetric_contraction
        • xnn.gnn.fast.symmetric_contraction.eligible
        • xnn.gnn.fast.symmetric_contraction.fit_basis_map
        • xnn.gnn.fast.symmetric_contraction.reference_weights
        • xnn.gnn.fast.symmetric_contraction.SymmetricContractionKernel
    • xnn.gnn.featurizers
      • xnn.gnn.featurizers.cartesian
        • xnn.gnn.featurizers.cartesian.lxlylz_list
        • xnn.gnn.featurizers.cartesian.multinomial_coefficient
        • xnn.gnn.featurizers.cartesian.n_lxlylz
        • xnn.gnn.featurizers.cartesian.CartesianAngularBasis
      • xnn.gnn.featurizers.cutoff
        • xnn.gnn.featurizers.cutoff.PolynomialCutoff
      • xnn.gnn.featurizers.radial
        • xnn.gnn.featurizers.radial.AgnesiDistanceTransform
        • xnn.gnn.featurizers.radial.BesselRBF
        • xnn.gnn.featurizers.radial.IdentityDistanceTransform
        • xnn.gnn.featurizers.radial.SoftDistanceTransform
      • xnn.gnn.featurizers.spherical
        • xnn.gnn.featurizers.spherical.SphericalHarmonicEdgeEmbedding
      • xnn.gnn.featurizers.spherical_bessel
        • xnn.gnn.featurizers.spherical_bessel.real_spherical_harmonics
        • xnn.gnn.featurizers.spherical_bessel.spherical_bessel_jn
        • xnn.gnn.featurizers.spherical_bessel.spherical_bessel_zeros
        • xnn.gnn.featurizers.spherical_bessel.zonal_harmonics
        • xnn.gnn.featurizers.spherical_bessel.SphericalBesselBasis
    • xnn.gnn.models
      • xnn.gnn.models.aimnet2
        • xnn.gnn.models.aimnet2.COULOMB_METHODS
        • xnn.gnn.models.aimnet2.LONG_RANGE_METHODS
        • xnn.gnn.models.aimnet2.SR_ENVELOPES
        • xnn.gnn.models.aimnet2.NQE_EPSILON
        • xnn.gnn.models.aimnet2.COULOMB_OPTIONS
        • xnn.gnn.models.aimnet2.AIMNet2
        • xnn.gnn.models.aimnet2.ShellConvolution
      • xnn.gnn.models.aimnet2_foundation
        • xnn.gnn.models.aimnet2_foundation.FOUNDATION_MODELS
        • xnn.gnn.models.aimnet2_foundation.ALIASES
        • xnn.gnn.models.aimnet2_foundation.convert_artifact
        • xnn.gnn.models.aimnet2_foundation.detect_artifact
        • xnn.gnn.models.aimnet2_foundation.foundation_to_xnn
        • xnn.gnn.models.aimnet2_foundation.from_aimnet_artifact
        • xnn.gnn.models.aimnet2_foundation.load_artifact
        • xnn.gnn.models.aimnet2_foundation.read_safetensors
      • xnn.gnn.models.allegro
        • xnn.gnn.models.allegro.Allegro
      • xnn.gnn.models.base
        • xnn.gnn.models.base.EquivariantGNN
        • xnn.gnn.models.base.GNNPotential
      • xnn.gnn.models.blocks
        • xnn.gnn.models.blocks.RECOMPUTE_MIN_EDGES
        • xnn.gnn.models.blocks.hidden_irreps
        • xnn.gnn.models.blocks.set_recompute_radial
        • xnn.gnn.models.blocks.shifted_softplus
        • xnn.gnn.models.blocks.species_irreps
        • xnn.gnn.models.blocks.tp_out_irreps_with_instructions
        • xnn.gnn.models.blocks.tp_path_exists
        • xnn.gnn.models.blocks.RadialNet
        • xnn.gnn.models.blocks.ScalarActivation
      • xnn.gnn.models.cace
        • xnn.gnn.models.cace.CACE
      • xnn.gnn.models.dimenet
        • xnn.gnn.models.dimenet.directed_triplets
        • xnn.gnn.models.dimenet.DimeNet
        • xnn.gnn.models.dimenet.DimeNetPP
      • xnn.gnn.models.gemnet
        • xnn.gnn.models.gemnet.he_orthogonal_
        • xnn.gnn.models.gemnet.reverse_edges
        • xnn.gnn.models.gemnet.triplets
        • xnn.gnn.models.gemnet.GemNet
        • xnn.gnn.models.gemnet.ScaleFactor
      • xnn.gnn.models.mace
        • xnn.gnn.models.mace.U_matrix_real
        • xnn.gnn.models.mace.MACE
        • xnn.gnn.models.mace.RealAgnosticDensityInteractionBlock
        • xnn.gnn.models.mace.RealAgnosticDensityResidualInteractionBlock
        • xnn.gnn.models.mace.RealAgnosticInteractionBlock
        • xnn.gnn.models.mace.RealAgnosticResidualInteractionBlock
        • xnn.gnn.models.mace.SymmetricContraction
      • xnn.gnn.models.mace_foundation
        • xnn.gnn.models.mace_foundation.foundation_to_xnn
        • xnn.gnn.models.mace_foundation.from_mace_torch
        • xnn.gnn.models.mace_foundation.load_foundation
      • xnn.gnn.models.nequip
        • xnn.gnn.models.nequip.nequip_hidden_irreps
        • xnn.gnn.models.nequip.ConvNetLayer
        • xnn.gnn.models.nequip.InteractionBlock
        • xnn.gnn.models.nequip.NequIP
      • xnn.gnn.models.painn
        • xnn.gnn.models.painn.GatedEquivariantBlock
        • xnn.gnn.models.painn.PaiNN
      • xnn.gnn.models.schnet
        • xnn.gnn.models.schnet.SchNet
  • xnn.cnn
    • xnn.cnn.featurizers
      • xnn.cnn.featurizers.spherical
        • xnn.cnn.featurizers.spherical.POINT_BLOCK
        • xnn.cnn.featurizers.spherical.SphericalGrid
      • xnn.cnn.featurizers.voxel
        • xnn.cnn.featurizers.voxel.VOXEL_BLOCK
        • xnn.cnn.featurizers.voxel.VoxelGrid
    • xnn.cnn.models
      • xnn.cnn.models.base
        • xnn.cnn.models.base.default_fields
        • xnn.cnn.models.base.default_strides
        • xnn.cnn.models.base.field_dim
        • xnn.cnn.models.base.global_average_pool
        • xnn.cnn.models.base.grid_coordinates
        • xnn.cnn.models.base.low_pass_filter
        • xnn.cnn.models.base.rotate_voxels
        • xnn.cnn.models.base.VoxelPotential
      • xnn.cnn.models.cnn3d
        • xnn.cnn.models.cnn3d.CNN3D
        • xnn.cnn.models.cnn3d.Conv3dBlock
      • xnn.cnn.models.spherical
        • xnn.cnn.models.spherical.default_schedule
        • xnn.cnn.models.spherical.euler_to_matrix
        • xnn.cnn.models.spherical.matrix_to_euler
        • xnn.cnn.models.spherical.quadrature_weights
        • xnn.cnn.models.spherical.s2_equatorial_grid
        • xnn.cnn.models.spherical.s2_grid_points
        • xnn.cnn.models.spherical.s2_kernel_basis
        • xnn.cnn.models.spherical.s2_near_identity_grid
        • xnn.cnn.models.spherical.s2_rotate
        • xnn.cnn.models.spherical.so3_alphas
        • xnn.cnn.models.spherical.so3_betas
        • xnn.cnn.models.spherical.so3_equatorial_grid
        • xnn.cnn.models.spherical.so3_integrate
        • xnn.cnn.models.spherical.so3_kernel_basis
        • xnn.cnn.models.spherical.so3_near_identity_grid
        • xnn.cnn.models.spherical.so3_rotate
        • xnn.cnn.models.spherical.wigner_D
        • xnn.cnn.models.spherical.wigner_d
        • xnn.cnn.models.spherical.wigner_d_table
        • xnn.cnn.models.spherical.S2Convolution
        • xnn.cnn.models.spherical.S2Transform
        • xnn.cnn.models.spherical.SO3Convolution
        • xnn.cnn.models.spherical.SO3Transform
        • xnn.cnn.models.spherical.SphericalCNN
        • xnn.cnn.models.spherical.SphericalResBlock
      • xnn.cnn.models.steerable
        • xnn.cnn.models.steerable.BANDLIMITS
        • xnn.cnn.models.steerable.angular_kernel_basis
        • xnn.cnn.models.steerable.field_slices
        • xnn.cnn.models.steerable.n_basis_kernels
        • xnn.cnn.models.steerable.rotate_fields
        • xnn.cnn.models.steerable.shell_bandlimits
        • xnn.cnn.models.steerable.steerable_kernel_basis
        • xnn.cnn.models.steerable.GatedBlock
        • xnn.cnn.models.steerable.SteerableBatchNorm
        • xnn.cnn.models.steerable.SteerableCNN
        • xnn.cnn.models.steerable.SteerableConv3d
  • xnn.dnn
    • xnn.dnn.common
      • xnn.dnn.common.runner
        • xnn.dnn.common.runner.ACTIVATIONS
        • xnn.dnn.common.runner.CUTOFFS
        • xnn.dnn.common.runner.load_runner_model
        • xnn.dnn.common.runner.parse_input_nn
        • xnn.dnn.common.runner.runner_feature_key
    • xnn.dnn.featurizers
      • xnn.dnn.featurizers.acsf
        • xnn.dnn.featurizers.acsf.CUTOFF_KINDS
        • xnn.dnn.featurizers.acsf.SCALING_MODES
        • xnn.dnn.featurizers.acsf.cutoff_function
        • xnn.dnn.featurizers.acsf.AtomCenteredSymmetryFunctions
      • xnn.dnn.featurizers.aev
        • xnn.dnn.featurizers.aev.AEV
      • xnn.dnn.featurizers.symmetry_functions
        • xnn.dnn.featurizers.symmetry_functions.AngularSymmetryFunctions
        • xnn.dnn.featurizers.symmetry_functions.RadialSymmetryFunctions
    • xnn.dnn.models
      • xnn.dnn.models.ani
        • xnn.dnn.models.ani.ANI
      • xnn.dnn.models.base
        • xnn.dnn.models.base.DescriptorPotential
      • xnn.dnn.models.hdnnp
        • xnn.dnn.models.hdnnp.COVALENT_RADII
        • xnn.dnn.models.hdnnp.default_gaussian_widths
        • xnn.dnn.models.hdnnp.default_symmetry_functions
        • xnn.dnn.models.hdnnp.HDNNP
        • xnn.dnn.models.hdnnp.NNP1G
      • xnn.dnn.models.physnet
        • xnn.dnn.models.physnet.semi_orthogonal_glorot_weights
        • xnn.dnn.models.physnet.PhysNet
  • xnn.ffnn
    • xnn.ffnn.common
      • xnn.ffnn.common.frc
        • xnn.ffnn.common.frc.FRC_FORMAT_VERSION
        • xnn.ffnn.common.frc.builtin_data_dir
        • xnn.ffnn.common.frc.canonical_key
        • xnn.ffnn.common.frc.convert_units
        • xnn.ffnn.common.frc.find_forcefield
        • xnn.ffnn.common.frc.list_forcefields
        • xnn.ffnn.common.frc.make_section
        • xnn.ffnn.common.frc.nonbond_to_sigma_eps
        • xnn.ffnn.common.frc.parse_header
        • xnn.ffnn.common.frc.parse_version
        • xnn.ffnn.common.frc.read_forcefield
        • xnn.ffnn.common.frc.read_frc
        • xnn.ffnn.common.frc.register_section_schema
        • xnn.ffnn.common.frc.unit_factor
        • xnn.ffnn.common.frc.write_frc
        • xnn.ffnn.common.frc.Define
        • xnn.ffnn.common.frc.ForceField
        • xnn.ffnn.common.frc.FrcFile
        • xnn.ffnn.common.frc.Reference
        • xnn.ffnn.common.frc.Row
        • xnn.ffnn.common.frc.Section
      • xnn.ffnn.common.typing
        • xnn.ffnn.common.typing.assign_atom_types
        • xnn.ffnn.common.typing.perceive_bond_orders
        • xnn.ffnn.common.typing.perceive_bonds
        • xnn.ffnn.common.typing.to_rdkit
        • xnn.ffnn.common.typing.AtomTypingError
    • xnn.ffnn.models
      • xnn.ffnn.models.dreiding
        • xnn.ffnn.models.dreiding.Dreiding
        • xnn.ffnn.models.dreiding.DreidingForceField
      • xnn.ffnn.models.dreidinglib
        • xnn.ffnn.models.dreidinglib.element_of
        • xnn.ffnn.models.dreidinglib.hybridization
        • xnn.ffnn.models.dreidinglib.read_dreiding
        • xnn.ffnn.models.dreidinglib.torsion_rule
        • xnn.ffnn.models.dreidinglib.DreidingLibrary
      • xnn.ffnn.models.ffield
        • xnn.ffnn.models.ffield.complete_hbonds
        • xnn.ffnn.models.ffield.complete_off_diagonal
        • xnn.ffnn.models.ffield.cutoff_table
        • xnn.ffnn.models.ffield.dedup_torsion_types
        • xnn.ffnn.models.ffield.default_pair_cutoff
        • xnn.ffnn.models.ffield.from_forcefield
        • xnn.ffnn.models.ffield.lammps_pair_parameters
        • xnn.ffnn.models.ffield.match_torsion
        • xnn.ffnn.models.ffield.read_ffield
        • xnn.ffnn.models.ffield.resolve_torsion
        • xnn.ffnn.models.ffield.template_library
        • xnn.ffnn.models.ffield.to_forcefield
        • xnn.ffnn.models.ffield.write_ffield
        • xnn.ffnn.models.ffield.FFieldLibrary
      • xnn.ffnn.models.geometry
        • xnn.ffnn.models.geometry.dihedral_cos
        • xnn.ffnn.models.geometry.geometric_mean
        • xnn.ffnn.models.geometry.pair_vectors
      • xnn.ffnn.models.opls
        • xnn.ffnn.models.opls.OPLS
        • xnn.ffnn.models.opls.OPLSForceField
      • xnn.ffnn.models.oplslib
        • xnn.ffnn.models.oplslib.builtin_library
        • xnn.ffnn.models.oplslib.fourier_to_rb
        • xnn.ffnn.models.oplslib.from_forcefield
        • xnn.ffnn.models.oplslib.improper_key
        • xnn.ffnn.models.oplslib.rb_to_fourier
        • xnn.ffnn.models.oplslib.read_opls
        • xnn.ffnn.models.oplslib.resolve_angle_type
        • xnn.ffnn.models.oplslib.resolve_bond_type
        • xnn.ffnn.models.oplslib.resolve_dihedral_type
        • xnn.ffnn.models.oplslib.resolve_improper_type
        • xnn.ffnn.models.oplslib.to_forcefield
        • xnn.ffnn.models.oplslib.OPLSLibrary
      • xnn.ffnn.models.reaxff
        • xnn.ffnn.models.reaxff.guarded_exp
        • xnn.ffnn.models.reaxff.nonbonded_taper
        • xnn.ffnn.models.reaxff.reverse_edge_permutation
        • xnn.ffnn.models.reaxff.taper_down
        • xnn.ffnn.models.reaxff.taper_up
        • xnn.ffnn.models.reaxff.ReaxFF
      • xnn.ffnn.models.topology
        • xnn.ffnn.models.topology.guess_bonds
        • xnn.ffnn.models.topology.read_topology
        • xnn.ffnn.models.topology.MolecularTopology
  • xnn.transformer
    • xnn.transformer.attention
      • xnn.transformer.attention.EdgeMultiheadAttention
    • xnn.transformer.featurizers
      • xnn.transformer.featurizers.radial
        • xnn.transformer.featurizers.radial.ExpNormalSmearing
  • xnn.hybrid
    • xnn.hybrid.featurizers
      • xnn.hybrid.featurizers.radial
        • xnn.hybrid.featurizers.radial.ExponentialBernsteinRBF
    • xnn.hybrid.models
      • xnn.hybrid.models.bamboo
        • xnn.hybrid.models.bamboo.ELE_FACTOR
        • xnn.hybrid.models.bamboo.DEBYE_EA
        • xnn.hybrid.models.bamboo.BAMBOO
        • xnn.hybrid.models.bamboo.GETLayer
      • xnn.hybrid.models.dispersion
        • xnn.hybrid.models.dispersion.HARTREE_KCAL_MOL
        • xnn.hybrid.models.dispersion.D3CSODispersion
      • xnn.hybrid.models.spookynet
        • xnn.hybrid.models.spookynet.MAX_Z
        • xnn.hybrid.models.spookynet.electron_configurations
        • xnn.hybrid.models.spookynet.orthogonal_random_features
        • xnn.hybrid.models.spookynet.reference_state_dict
        • xnn.hybrid.models.spookynet.smooth_switch
        • xnn.hybrid.models.spookynet.SpookyNet
        • xnn.hybrid.models.spookynet.Swish
  • API Reference
  • xnn.gnn
  • xnn.gnn.fast
  • xnn.gnn.fast.symmetric_contraction
  • xnn.gnn.fast.symmetric_contraction.eligible

xnn.gnn.fast.symmetric_contraction.eligible#

xnn.gnn.fast.symmetric_contraction.eligible(sc)[source]#

Whether a SymmetricContraction fits the kernel.

Return type:

bool

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