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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.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.run_benchmark
        • 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.Config
        • xnn.common.config.schema.DataConfig
        • xnn.common.config.schema.ModelConfig
        • xnn.common.config.schema.OptimConfig
      • 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.AtomicGraph
      • xnn.common.data.dataset
        • xnn.common.data.dataset.collate
        • xnn.common.data.dataset.structure_to_graph
        • xnn.common.data.dataset.AtomicDataset
      • 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.lode_dimers
        • xnn.common.data.hub.rmd17
      • xnn.common.data.neighborlist
        • xnn.common.data.neighborlist.build_neighbor_list
    • 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.featurizers
      • xnn.common.featurizers.base
        • xnn.common.featurizers.base.Featurizer
      • xnn.common.featurizers.cutoff
        • xnn.common.featurizers.cutoff.CosineCutoff
      • xnn.common.featurizers.radial
        • xnn.common.featurizers.radial.GaussianRBF
    • xnn.common.models
      • xnn.common.models.base
        • xnn.common.models.base.InteratomicPotential
      • 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.c6_matrix
        • xnn.common.models.d4.d4_options_from_extra
        • xnn.common.models.d4.D4Dispersion
        • xnn.common.models.d4.DFTD4
      • xnn.common.models.dispersion
        • 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.switching_function
        • xnn.common.models.dispersion.three_body_energy
        • xnn.common.models.dispersion.DispersionCorrection
      • xnn.common.models.les
        • xnn.common.models.les.EwaldSummation
        • xnn.common.models.les.LatentEwald
      • xnn.common.models.ops
        • xnn.common.models.ops.build_triplets
        • xnn.common.models.ops.scatter_sum
        • xnn.common.models.ops.shifted_softplus
      • xnn.common.models.outputs
        • xnn.common.models.outputs.ForceStressOutput
      • xnn.common.models.registry
        • xnn.common.models.registry.add_dispersion
        • xnn.common.models.registry.available_models
        • xnn.common.models.registry.build_model
        • xnn.common.models.registry.register_model
    • xnn.common.train
      • 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.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.models
      • 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.hidden_irreps
        • 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.ScalarActivation
      • xnn.gnn.models.cace
        • xnn.gnn.models.cace.CACE
      • 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.cnn
    • xnn.cnn.models
      • xnn.cnn.models.schnet
        • xnn.cnn.models.schnet.SchNet
  • xnn.dnn
    • xnn.dnn.featurizers
      • 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.HDNNP
      • xnn.dnn.models.physnet
        • xnn.dnn.models.physnet.semi_orthogonal_glorot_weights
        • xnn.dnn.models.physnet.softplus_inverse
        • xnn.dnn.models.physnet.PhysNet
  • xnn.ffnn
    • xnn.ffnn.common
      • xnn.ffnn.common.elements
        • xnn.ffnn.common.elements.atomic_number
      • 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.read_ffield
        • xnn.ffnn.models.ffield.resolve_torsion
        • xnn.ffnn.models.ffield.template_library
        • xnn.ffnn.models.ffield.to_forcefield
        • 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.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
  • API Reference
  • xnn.ffnn
  • xnn.ffnn.common
  • xnn.ffnn.common.frc
  • xnn.ffnn.common.frc.read_forcefield

xnn.ffnn.common.frc.read_forcefield#

xnn.ffnn.common.frc.read_forcefield(spec, version=None, include_dirs=())[source]#

Resolve a spec (see find_forcefield()) straight to a ForceField.

Parameters:
  • spec (str)

  • version (str | None)

  • include_dirs (Sequence[str | Path])

Return type:

ForceField

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