Index

A

accumulate_normal_equations() (ufp.leastsquares.hybrid.HybridLinearFitter method) (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) (ufp.leastsquares.linear.LinearFitter method) active_pair_categories (ufp.terms.powerlaw.PowerLawRepulsionTerm property) (ufp.terms.state.LocalChargeCoulombTerm property) (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm property) (ufp.terms.twobody.SplineTwoBodyTerm property) active_triplet_categories (ufp.terms.threebody.SplineThreeBodyTerm property) (ufp.terms.triplet2d.SplineTriplet2DTerm property) add_element_reference_term() (in module ufp.workflows.models) affected_parameter_names (ufp.training.freezing.CoefficientFreezeState property) aggregate_channel_diagnostics() (in module ufp.projection.diagnostics) AlchemicalALSFitter (class in ufp.leastsquares.alchemical) AlchemicalALSResult (class in ufp.leastsquares.alchemical) AlchemicalCoefficients (class in ufp.terms.alchemical) AleatoricFeatureSpec (class in ufp.uncertainty) AleatoricRowMetadata (class in ufp.uncertainty) all_supported_uniform_stencil_3d() (in module ufp.splines.representation) apply() (ufp.leastsquares.linear.BlockRegularization method) (ufp.leastsquares.regularization.BlockRegularization method) apply_cutoff_envelope() (in module ufp.terms.cutoffs) apply_gradient_masks() (ufp.training.freezing.CoefficientFreezeState method) as_ase_results() (ufp.core.output.UFPOutput method) as_fitter_kwargs() (ufp.workflows.regularization.RegularizationCandidate method) as_metadata() (ufp.training.force_selection.ForceComponentSelection method) (ufp.workflows.threebody.ThreeBodyLeastSquaresRuntimeStatus method) (ufp.workflows.threebody.ThreeBodyRuntimeStatus method) as_torch() (ufp.core.input.UFPInputState method) (ufp.neighbors.NeighborListData method) ase_atoms_collate_fn() (in module ufp.training.batch) ase_training_dataset_from_frames() (in module ufp.workflows.predictions)

ASEAtomsBatch (class in ufp.training.batch) ASEAtomsDataset (class in ufp.training.dataset) ASEAtomsSample (class in ufp.training.dataset) ASEBackedTorchSimModel (class in ufp.adapters.torchsim) ASEDataLoaders (class in ufp.training.dataset) ASEDatasetSplit (class in ufp.training.dataset) assemble_linear_block() (ufp.terms.triplet2d.SplineTriplet2DTerm method) assemble_linear_blocks() (ufp.terms.contracts.UFPTerm method) (ufp.terms.onebody.ElementOneBodyTerm method) (ufp.terms.state.ChargeSelfEnergyTerm method) (ufp.terms.state.CollinearSpinLandauTerm method) (ufp.terms.threebody.SplineThreeBodyTerm method) (ufp.terms.triplet2d.SplineTriplet2DTerm method) (ufp.terms.twobody.SplinePairTerm method) (ufp.terms.twobody.SplineTwoBodyTerm method) assemble_selected_linear_block() (ufp.terms.threebody.SplineThreeBodyTerm method) (ufp.terms.triplet2d.SplineTriplet2DTerm method) (ufp.terms.twobody.SplinePairTerm method) (ufp.terms.twobody.SplineTwoBodyTerm method) assembler (ufp.terms.contracts.ParameterBlock attribute) assert_valid_for() (ufp.workflows.prepared.PreparedGeometry method) atom_mask (ufp.core.output.UFPBatchOutput attribute) atom_slices (ufp.core.input.UFPInput property) (ufp.training.batch.ASEAtomsBatch property) atomic_category_indices() (ufp.core.input.UFPInput method) atomic_charges (ufp.core.input.UFPInput attribute) atomic_numbers (ufp.core.input.UFPInput attribute) atomic_spin_moments (ufp.core.input.UFPInput attribute) atoms (ufp.core.input.UFPInput property) available_benchmark_checkpoints() (in module ufp.benchmarks) available_benchmark_scenarios() (in module ufp.benchmarks) available_neighbor_backends() (in module ufp.neighbors) available_threebody_dynamic_scenarios() (in module ufp.benchmarks)

B

backend (ufp.neighbors.NeighborListData attribute) BatchedUFPotential (class in ufp.core.potential) batches (ufp.leastsquares.linear.CachedBlockLinearProblem property) BatchTargets (class in ufp.leastsquares.dataset) BayesianLinearPosterior (class in ufp.uncertainty) BenchmarkCheckpoint (class in ufp.benchmarks) BenchmarkPoint (class in ufp.benchmarks) BenchmarkResult (class in ufp.benchmarks) BenchmarkWorkloadDefaults (class in ufp.benchmarks) block_kind (ufp.coefficients.interchange.CoefficientChannel property) block_label (ufp.coefficients.interchange.CoefficientChannel property) BlockLinearProblem (class in ufp.leastsquares.linear) BlockProblemLayout (class in ufp.leastsquares.linear) BlockRegularization (class in ufp.leastsquares.linear) (class in ufp.leastsquares.regularization)

BlockSolveBatch (class in ufp.leastsquares.linear) Buckets (class in ufp.terms.threebody) build_aleatoric_row_metadata() (in module ufp.uncertainty) build_ase_dataloader() (in module ufp.training.batch) build_ase_dataloaders() (in module ufp.training.batch) build_ase_training_loader() (in module ufp.training.batch) build_cached_ase_dataloader() (in module ufp.training.batch) build_edge_category_table() (in module ufp.terms.threebody) build_neighbor_list() (in module ufp.neighbors) build_prediction_rows() (in module ufp.uncertainty) build_problem() (ufp.leastsquares.hybrid.HybridLinearFitter method) (ufp.leastsquares.linear.LinearFitter method) build_torchsim_model() (in module ufp.adapters.torchsim) build_workflow_checkpoint() (in module ufp.workflows.checkpoints) by_group (ufp.workflows.regularization.RidgeScaleEstimate property)

C

cache_descriptor (ufp.terms.contracts.ParameterBlock attribute) cache_input() (ufp.terms.contracts.UFPTerm method) (ufp.terms.threebody.SplineThreeBodyTerm method) cache_neighbor_lists() (ufp.training.dataset.ASEAtomsDataset method) cache_settings_digest() (in module ufp.cache) (in module ufp.workflows.cache) cache_settings_from_names() (in module ufp.cache) (in module ufp.workflows.cache) cache_targets_on_device() (ufp.training.batch.ASEAtomsBatch method) cache_tensorized_samples() (ufp.training.dataset.ASEAtomsDataset method) cached_neighbor_list() (ufp.training.dataset.ASEAtomsSample method) CachedASEBatchLoader (class in ufp.training.batch) CachedBlockLinearProblem (class in ufp.leastsquares.linear) CacheIdentity (class in ufp.cache) (class in ufp.workflows.cache) calculate() (ufp.adapters.ase.UFPASECalculator method) candidate() (ufp.workflows.regularization.RidgeScaleEstimate method) canonical_pair() (ufp.terms.powerlaw.PowerLawRepulsionTerm method) (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm method) (ufp.terms.twobody.SplineTwoBodyTerm method) canonical_triplet() (ufp.terms.threebody.SplineThreeBodyTerm method) cell (ufp.core.input.UFPInput attribute) CGCheckpointState (class in ufp.leastsquares.linear) ChargeScaledSplinePairTerm (class in ufp.terms.state) ChargeSelfEnergyTerm (class in ufp.terms.state) clear() (ufp.core.potential.GeometryNeighborListCache method) clear_optimizer_state() (ufp.training.freezing.CoefficientFreezeState method) clone_model_with_copied_coefficients() (in module ufp.coefficients.interchange) clone_model_with_zeroed_coefficients() (in module ufp.coefficients.interchange) coefficient_index (ufp.terms.contracts.ParameterBlock attribute) coefficient_layout_metadata() (in module ufp.workflows.checkpoints) coefficient_provider (ufp.terms.contracts.ParameterBlock attribute) (ufp.terms.threebody.SplineThreeBodyTerm property) (ufp.terms.twobody.SplinePairTerm property) (ufp.terms.twobody.SplineTwoBodyTerm property) CoefficientChannel (class in ufp.coefficients.interchange) CoefficientCompatibility (class in ufp.coefficients.interchange) CoefficientCompatibilityError CoefficientCopy (class in ufp.coefficients.interchange) CoefficientCopyReport (class in ufp.coefficients.interchange) CoefficientFreezeState (class in ufp.training.freezing) CoefficientSelector (class in ufp.leastsquares.linear) CollinearSpinExchangeTerm (class in ufp.terms.state)

CollinearSpinLandauTerm (class in ufp.terms.state) ColumnRowIndexedBlockMatrix (class in ufp.leastsquares.linear) combine_total_energy_rows() (in module ufp.uncertainty) compatible (ufp.coefficients.interchange.CoefficientCompatibility property) compute() (ufp.core.potential.UFPotential method) compute_batch() (ufp.core.potential.BatchedUFPotential method) compute_batch_input() (ufp.core.potential.BatchedUFPotential method) compute_energy_force_metrics() (in module ufp.analysis.outputs) compute_energy_uncertainty_calibration() (in module ufp.analysis.outputs) compute_energy_uncertainty_calibration_file() (in module ufp.analysis.outputs) compute_force_uncertainty_calibration() (in module ufp.analysis.outputs) compute_force_uncertainty_calibration_file() (in module ufp.analysis.outputs) compute_forces (ufp.adapters.torchsim.ASEBackedTorchSimModel property) compute_input() (ufp.core.potential.BatchedUFPotential method) (ufp.core.potential.UFPotential method) compute_stress (ufp.adapters.torchsim.ASEBackedTorchSimModel property) concatenate_neighbor_lists() (in module ufp.neighbors) configure_threebody_leastsquares_runtime() (in module ufp.workflows.threebody) configure_threebody_runtime_defaults() (in module ufp.workflows.threebody) configure_threebody_training_runtime() (in module ufp.workflows.threebody) constant() (ufp.leastsquares.linear.BlockRegularization method) (ufp.leastsquares.regularization.BlockRegularization method) copied_count (ufp.coefficients.interchange.CoefficientCopyReport property) copy_coefficient_channel() (in module ufp.coefficients.interchange) copy_matching_coefficients() (in module ufp.coefficients.interchange) copy_parameter_data() (in module ufp.terms.contracts) copy_twobody_coefficients() (in module ufp.workflows.prior) covariance_tensor() (ufp.uncertainty.BayesianLinearPosterior method) coverage_fraction (ufp.projection.diagnostics.ProjectionSupportCoverage property) covered_pair_mask() (ufp.terms.twobody.SplinePairTerm method) covers_pair() (ufp.terms.powerlaw.PowerLawRepulsionTerm method) (ufp.terms.twobody.SplinePairTerm method) cubic_derivative_rows_1d() (in module ufp.splines.derivatives) cubic_second_derivative_operator() (in module ufp.splines.derivatives) cubic_second_derivative_values_1d() (in module ufp.splines.derivatives) cubic_spline_diagnostics_1d() (in module ufp.splines.derivatives) cubic_value_rows_1d() (in module ufp.splines.derivatives) curvature_coeffs_by_pair (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm property) cutoff (ufp.neighbors.NeighborListData attribute) cutoff_envelope_derivatives() (in module ufp.terms.cutoffs) cutoff_envelope_values() (in module ufp.terms.cutoffs) CutoffEnvelope (class in ufp.terms.cutoffs) CutoffEnvelopeKind (in module ufp.terms.cutoffs)

D

DampedInversePowerPairPrior (class in ufp.terms.analytic) DatasetSplits (class in ufp.workflows.data) demonstrate_calculator() (in module ufp.workflows.models) dense_atom_features() (ufp.terms.threebody.SplineThreeBodyTerm method) DenseThreeBodyFeatureCache (class in ufp.terms.threebody) DenseTripletFeatureBlock (class in ufp.terms.threebody) density_scatter() (in module ufp.analysis.plotting) derivatives() (ufp.terms.cutoffs.CutoffEnvelope method) describe_uncertainty_prediction_bundle() (in module ufp.uncertainty) design_trace_by_block() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) device (ufp.adapters.torchsim.ASEBackedTorchSimModel property) (ufp.coefficients.interchange.CoefficientChannel property) (ufp.core.input.UFPInput property) (ufp.leastsquares.linear.BlockLinearProblem property) (ufp.leastsquares.linear.CachedBlockLinearProblem property) (ufp.leastsquares.linear.ColumnRowIndexedBlockMatrix property) (ufp.leastsquares.linear.RowIndexedBlockMatrix property) (ufp.uncertainty.BayesianLinearPosterior property) (ufp.uncertainty.SparseLinearRow property)

diagonal() (ufp.leastsquares.linear.BlockRegularization method) (ufp.leastsquares.regularization.BlockRegularization method) digest (ufp.cache.CacheIdentity property) (ufp.workflows.cache.CacheIdentity property) dimer_curve() (in module ufp.analysis.outputs) directory() (ufp.cache.CacheIdentity method) (ufp.workflows.cache.CacheIdentity method) distances (ufp.neighbors.NeighborListData attribute) dtype (ufp.adapters.torchsim.ASEBackedTorchSimModel property) (ufp.coefficients.interchange.CoefficientChannel property) (ufp.core.input.UFPInput property) (ufp.leastsquares.linear.BlockLinearProblem property) (ufp.leastsquares.linear.CachedBlockLinearProblem property) (ufp.leastsquares.linear.ColumnRowIndexedBlockMatrix property) (ufp.leastsquares.linear.RowIndexedBlockMatrix property) (ufp.uncertainty.BayesianLinearPosterior property) (ufp.uncertainty.SparseLinearRow property)

E

ElementOneBodyTerm (class in ufp.terms.onebody) energy (ufp.core.output.UFPBatchOutput attribute) (ufp.core.output.UFPOutput attribute) ensure_projection_succeeded() (in module ufp.projection.diagnostics) estimate_linear_ridge_scales() (in module ufp.workflows.regularization) evaluate_bucketed_energy_forces() (in module ufp.terms.threebody) evaluate_model() (in module ufp.training.engine)

evaluate_uniform_spline_1d() (in module ufp.projection.spline) evaluate_uniform_spline_2d() (in module ufp.projection.spline) evaluate_uniform_spline_3d() (in module ufp.projection.spline) ExponentialRepulsionPairPrior (class in ufp.terms.analytic) export_uf23_atomistic_model() (in module ufp.adapters.metatomic_export) export_uf23_checkpoint() (in module ufp.adapters.metatomic_export) extract_pair_component() (in module ufp.workflows.models)

F

failed (ufp.projection.diagnostics.ProjectionChannelDiagnostic property) failed_channels (ufp.projection.diagnostics.ProjectionDiagnostics property) failure() (ufp.projection.diagnostics.ProjectionChannelDiagnostic class method) feature_for_atoms() (ufp.uncertainty.AleatoricFeatureSpec method) features (ufp.core.output.UFPBatchOutput attribute) (ufp.core.output.UFPOutput attribute) fit() (ufp.leastsquares.alchemical.AlchemicalALSFitter method) (ufp.leastsquares.hybrid.HybridLinearFitter method) (ufp.leastsquares.linear.LinearFitter method) fit_alchemical_uncertainty_model() (in module ufp.uncertainty) fit_element_onebody_energies() (in module ufp.workflows.onebody) fit_energy_variance_scale() (in module ufp.analysis.outputs) fit_energy_variance_scale_file() (in module ufp.analysis.outputs) fit_linear_uncertainty_model() (in module ufp.uncertainty) fit_model() (in module ufp.training.engine) fit_residuals() (ufp.uncertainty.SplineAleatoricNoiseModel method) fit_samples_from_dataset() (in module ufp.workflows.predictions) fit_uniform_spline_1d() (in module ufp.splines.fitting) FitSample (class in ufp.leastsquares.dataset) fittable (ufp.terms.contracts.ParameterBlock attribute) fixed_coefficient_hashes() (in module ufp.workflows.checkpoints) force_component_rows (ufp.uncertainty.SparsePredictionRows property) ForceComponent (class in ufp.training.force_selection) ForceComponentSelection (class in ufp.training.force_selection) forces (ufp.core.output.UFPBatchOutput attribute) (ufp.core.output.UFPOutput attribute) (ufp.terms.threebody.ThreeBodyDenseAtomFeatures property) format_benchmark_report() (in module ufp.benchmarks) format_number() (in module ufp.benchmarks) forward() (ufp.adapters.metatomic.UFPMetatomicModule method) (ufp.adapters.torchsim.ASEBackedTorchSimModel method) (ufp.core.potential.BatchedUFPotential method) (ufp.core.potential.UFPotential method) (ufp.terms.contracts.UFPTerm method) (ufp.terms.fourbody.SplineFourBody6DTerm method) (ufp.terms.model.UFPModel method) (ufp.terms.onebody.ElementOneBodyTerm method) (ufp.terms.powerlaw.PowerLawRepulsionTerm method) (ufp.terms.state.ChargeSelfEnergyTerm method) (ufp.terms.state.CollinearSpinLandauTerm method) (ufp.terms.state.LocalChargeCoulombTerm method) (ufp.terms.threebody.SplineThreeBodyTerm method) (ufp.terms.triplet2d.SplineTriplet2DTerm method) (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm method) (ufp.terms.twobody.SplinePairTerm method) (ufp.terms.twobody.SplineTwoBodyTerm method) (ufp.terms.zbl.ZBLRepulsionTerm method) (ufp.uncertainty.SplineAleatoricNoiseModel method)

freeze_model_coefficients() (in module ufp.training.freezing) from_ase() (ufp.core.input.UFPInput class method) from_ase_list() (ufp.core.input.UFPInput class method) (ufp.core.input.UFPInputState class method) from_atoms() (ufp.training.dataset.ASEAtomsDataset class method) from_blocks() (ufp.leastsquares.linear.BlockProblemLayout class method) from_input() (ufp.workflows.prepared.PreparedGeometryMetadata class method) from_model() (ufp.leastsquares.linear.LinearFitter class method) from_output() (ufp.core.output.UFPBatchOutput class method) from_payload() (ufp.uncertainty.AleatoricFeatureSpec class method) (ufp.uncertainty.SplineAleatoricNoiseBundle class method) (ufp.uncertainty.SplineAleatoricNoiseModel class method) from_residuals() (ufp.projection.diagnostics.ProjectionErrorSummary class method) from_samples() (ufp.projection.diagnostics.ProjectionSupportCoverage class method) frozen (ufp.terms.contracts.ParameterBlock attribute) frozen_count (ufp.training.freezing.CoefficientFreezeState property) frozen_counts (ufp.training.freezing.CoefficientFreezeState property) frozen_term_indices (ufp.leastsquares.hybrid.HybridLinearFitter property) frozen_terms_signature (ufp.leastsquares.hybrid.HybridLinearFitter property) frozen_terms_state_hash (ufp.leastsquares.hybrid.HybridLinearFitter property) FrozenParameterMetadata (class in ufp.training.freezing) FrozenSelectorMetadata (class in ufp.training.freezing) full_list (ufp.neighbors.NeighborListData attribute) fully_covered (ufp.projection.diagnostics.ProjectionSupportCoverage property)

G

gaussian_nll() (ufp.uncertainty.SplineAleatoricNoiseModel method) GeometryNeighborListCache (class in ufp.core.potential) get_eval_1d_with_grads() (in module ufp.terms.twobody)

get_eval_3d_with_grads() (in module ufp.terms.threebody) get_or_build() (ufp.core.potential.GeometryNeighborListCache method) group_value() (ufp.workflows.regularization.RegularizationCandidate method)

H

has_heads() (ufp.uncertainty.SplineAleatoricNoiseBundle method) has_targets() (ufp.leastsquares.dataset.FitSample method)

head_for_kind() (ufp.uncertainty.SplineAleatoricNoiseBundle method) HybridLinearFitter (class in ufp.leastsquares.hybrid)

I

implemented_properties (ufp.adapters.ase.UFPASECalculator attribute) initialize_from_direct_cg_checkpoint() (ufp.leastsquares.alchemical.AlchemicalALSFitter method) initialize_onebody_terms_from_atoms() (in module ufp.workflows.onebody) initialize_onebody_terms_from_dataset() (in module ufp.workflows.onebody) input_requirements (ufp.terms.contracts.UFPTerm property) (ufp.terms.fourbody.SplineFourBody6DTerm property) (ufp.terms.state.ChargeSelfEnergyTerm property) (ufp.terms.state.CollinearSpinLandauTerm property) (ufp.terms.state.LocalChargeCoulombTerm property) (ufp.terms.threebody.SplineThreeBodyTerm property) (ufp.terms.triplet2d.SplineTriplet2DTerm property)

InversePowerPairPrior (class in ufp.terms.analytic) is_pair_active() (ufp.terms.powerlaw.PowerLawRepulsionTerm method) (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm method) (ufp.terms.twobody.SplineTwoBodyTerm method) is_triplet_active() (ufp.terms.threebody.SplineThreeBodyTerm method) is_valid_for() (ufp.workflows.prepared.PreparedGeometry method)

K

kind (ufp.terms.contracts.ParameterBlock attribute)

L

label (ufp.terms.contracts.ParameterBlock attribute) LargestForceComponentSelector (class in ufp.training.force_selection) layout (ufp.leastsquares.hybrid.HybridLinearFitter property) least_squares_rows() (ufp.leastsquares.linear.BlockRegularization method) (ufp.leastsquares.regularization.BlockRegularization method) LinearAssemblyOptions (class in ufp.terms.contracts) LinearFitResult (class in ufp.leastsquares.linear) LinearFitStage (class in ufp.workflows.stages) LinearFitter (class in ufp.leastsquares.linear) LinearSolveResult (class in ufp.leastsquares.linear)

load() (ufp.uncertainty.BayesianLinearPosterior class method) load_assembled_batches_memmap() (in module ufp.leastsquares.linear) load_cg_checkpoint() (in module ufp.leastsquares.linear) load_memmap() (ufp.uncertainty.BayesianLinearPosterior class method) load_memmap_threebody_feature_cache() (in module ufp.terms.threebody) load_model_from_checkpoint() (in module ufp.workflows.models) load_or_create_split_indices() (in module ufp.workflows.data) load_uncertainty_prediction_bundle() (in module ufp.uncertainty) load_workflow_checkpoint() (in module ufp.workflows.checkpoints) LocalChargeCoulombTerm (class in ufp.terms.state)

M

main() (in module ufp.benchmarks) make_bucketed_energy_forces_evaluator() (in module ufp.terms.threebody) make_energy_output() (in module ufp.adapters.metatomic) make_linear_operator() (ufp.leastsquares.hybrid.HybridLinearFitter method) (ufp.leastsquares.linear.LinearFitter method) make_per_atom_output() (in module ufp.adapters.metatomic) make_split_indices() (in module ufp.workflows.data) make_supervised_atoms_dataset() (in module ufp.workflows.data) make_system_output() (in module ufp.adapters.metatomic) masked() (ufp.neighbors.NeighborListData method) materialize() (ufp.leastsquares.linear.BlockRegularization method) (ufp.leastsquares.linear.ColumnRowIndexedBlockMatrix method) (ufp.leastsquares.linear.RowIndexedBlockMatrix method) (ufp.leastsquares.regularization.BlockRegularization method) materialize_design_matrix() (ufp.leastsquares.hybrid.HybridLinearFitter method) (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) (ufp.leastsquares.linear.LinearFitter method) materialize_residual_dataset() (in module ufp.workflows.residuals) matvec() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) (ufp.leastsquares.linear.ColumnRowIndexedBlockMatrix method) (ufp.leastsquares.linear.RowIndexedBlockMatrix method) (ufp.uncertainty.SparseLinearRow method) MemmapDenseThreeBodyFeatureCache (class in ufp.terms.threebody) MemmapDenseTripletFeatureBlock (class in ufp.terms.threebody) memory_nbytes (ufp.workflows.prepared.PreparedGeometry property) metadata (ufp.core.input.UFPInput attribute) (ufp.workflows.regularization.RegularizationSearchResult property) (ufp.workflows.stages.LinearFitStage property) (ufp.workflows.stages.ProjectStage property) (ufp.workflows.stages.ResidualizeStage property) (ufp.workflows.stages.TrainStage property) (ufp.workflows.stages.ValidateStage property) (ufp.workflows.stages.WorkflowStage property) metadata_hash (ufp.workflows.residuals.ResidualDatasetResult property) minimum_pair_distances_from_dataset() (in module ufp.workflows.data) missing_fields() (ufp.core.input.UFPInputState method) missing_state_fields() (ufp.core.input.UFPInput method) model_from_schema() (in module ufp.workflows.models) model_metadata() (in module ufp.workflows.checkpoints) model_schema() (in module ufp.workflows.models) module ufp ufp.adapters ufp.adapters.ase ufp.adapters.metatomic ufp.adapters.metatomic_export ufp.adapters.torchsim ufp.analysis ufp.analysis.inputs ufp.analysis.outputs ufp.analysis.plotting ufp.benchmarks ufp.cache ufp.coefficients ufp.coefficients.interchange ufp.core ufp.core.input ufp.core.output ufp.core.potential ufp.leastsquares ufp.leastsquares.alchemical ufp.leastsquares.dataset ufp.leastsquares.hybrid ufp.leastsquares.linear ufp.leastsquares.regularization ufp.neighbors ufp.projection ufp.projection.diagnostics ufp.projection.radial ufp.projection.spline ufp.splines ufp.splines.derivatives ufp.splines.fitting ufp.splines.representation ufp.terms ufp.terms.alchemical ufp.terms.analytic ufp.terms.contracts ufp.terms.cutoffs ufp.terms.fourbody ufp.terms.model ufp.terms.onebody ufp.terms.powerlaw ufp.terms.state ufp.terms.threebody ufp.terms.triplet2d ufp.terms.twobody ufp.terms.zbl ufp.training ufp.training.batch ufp.training.dataset ufp.training.engine ufp.training.force_selection ufp.training.freezing ufp.uncertainty ufp.workflows ufp.workflows.cache ufp.workflows.checkpoints ufp.workflows.data ufp.workflows.models ufp.workflows.onebody ufp.workflows.predictions ufp.workflows.prepared ufp.workflows.prior ufp.workflows.regularization ufp.workflows.residuals ufp.workflows.stages ufp.workflows.threebody ufp.workflows.training

MorsePairPrior (class in ufp.terms.analytic)

N

n_atoms (ufp.core.input.UFPInput property) (ufp.training.batch.ASEAtomsBatch property) (ufp.uncertainty.SparsePredictionRows property) (ufp.workflows.prepared.PreparedGeometry property) n_categories (ufp.terms.threebody.SplineThreeBodyTerm property) (ufp.terms.triplet2d.SplineTriplet2DTerm property) n_pairs (ufp.neighbors.NeighborListData property) (ufp.workflows.prepared.PreparedGeometry property) n_parameters (ufp.uncertainty.BayesianLinearPosterior property) n_rows (ufp.leastsquares.dataset.BatchTargets property) (ufp.leastsquares.linear.BlockLinearProblem property) (ufp.leastsquares.linear.BlockSolveBatch property) (ufp.leastsquares.linear.CachedBlockLinearProblem property) n_selected_components (ufp.training.force_selection.ForceComponentSelection property) n_selected_configurations (ufp.training.force_selection.ForceComponentSelection property) n_systems (ufp.core.input.UFPInput property) (ufp.training.batch.ASEAtomsBatch property) (ufp.workflows.prepared.PreparedGeometry property)

name (ufp.cache.CacheIdentity property) (ufp.terms.contracts.ParameterBlock attribute) (ufp.workflows.cache.CacheIdentity property) neighbor_list (ufp.core.input.UFPInput attribute) neighbor_list_to_data() (in module ufp.adapters.metatomic) neighbor_neighbor_cutoff (ufp.terms.threebody.SplineThreeBodyTerm property) NeighborListBackend (class in ufp.neighbors) NeighborListData (class in ufp.neighbors) normal_equation_diagonal() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) normal_matvec() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) normalize_cache_settings() (in module ufp.cache) (in module ufp.workflows.cache) normalize_checkpoint_metadata() (in module ufp.workflows.checkpoints) normalize_cutoff_envelope() (in module ufp.terms.cutoffs) normalized_settings (ufp.cache.CacheIdentity property) (ufp.workflows.cache.CacheIdentity property) num_edge_categories() (in module ufp.terms.threebody)

O

objective() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) onebody_reference_energies() (in module ufp.workflows.onebody) onebody_reference_energy() (in module ufp.workflows.onebody) OneBodyTerm (class in ufp.terms.onebody)

optimizer_factory (ufp.workflows.stages.TrainStage attribute) optimizer_group (ufp.terms.contracts.UFPTerm property) (ufp.terms.state.ChargeSelfEnergyTerm property) (ufp.terms.state.CollinearSpinLandauTerm property) (ufp.terms.state.LocalChargeCoulombTerm property)

P

pair_atomic_numbers() (ufp.core.input.UFPInput method) pair_categories (ufp.terms.powerlaw.PowerLawRepulsionTerm property) (ufp.terms.state.LocalChargeCoulombTerm property) (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm property) (ufp.terms.twobody.SplineTwoBodyTerm property) pair_category_index() (ufp.terms.powerlaw.PowerLawRepulsionTerm method) (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm method) (ufp.terms.twobody.SplineTwoBodyTerm method) pair_category_indices() (ufp.core.input.UFPInput method) pair_distance_histogram() (in module ufp.analysis.inputs) pair_distances() (ufp.core.input.UFPInput method) pair_geometry_nbytes (ufp.workflows.prepared.PreparedGeometry property) pair_indices() (ufp.core.input.UFPInput method) pair_mask() (ufp.core.input.UFPInput method) pair_shifts() (ufp.core.input.UFPInput method) pair_system_index() (ufp.core.input.UFPInput method) pair_vectors() (ufp.core.input.UFPInput method) PairCategorySpec (class in ufp.workflows.prepared) pairs (ufp.neighbors.NeighborListData attribute) parameter_blocks() (ufp.terms.contracts.UFPTerm method) (ufp.terms.fourbody.SplineFourBody6DTerm method) (ufp.terms.onebody.ElementOneBodyTerm method) (ufp.terms.state.ChargeSelfEnergyTerm method) (ufp.terms.state.CollinearSpinLandauTerm method) (ufp.terms.threebody.SplineThreeBodyTerm method) (ufp.terms.triplet2d.SplineTriplet2DTerm method) (ufp.terms.twobody.SplinePairTerm method) (ufp.terms.twobody.SplineTwoBodyTerm method) ParameterBlock (class in ufp.terms.contracts) ParameterBlockCacheChannel (class in ufp.terms.contracts) ParameterBlockCacheDescriptor (class in ufp.terms.contracts) parse_positive_int_sequence() (in module ufp.benchmarks) pbc (ufp.core.input.UFPInput attribute) per_atom_energy (ufp.core.output.UFPBatchOutput attribute) (ufp.core.output.UFPOutput attribute) pin_memory() (ufp.core.input.UFPInput method) (ufp.core.input.UFPInputState method) (ufp.neighbors.NeighborListData method) (ufp.training.batch.ASEAtomsBatch method) plot_onebody_values() (in module ufp.analysis.plotting) plot_pair_components() (in module ufp.analysis.plotting) plot_pair_curve() (in module ufp.analysis.plotting) plot_pair_histogram() (in module ufp.analysis.plotting) plot_prediction_density_arrays() (in module ufp.analysis.plotting) plot_prediction_density_file() (in module ufp.analysis.plotting) plot_threebody_surface() (in module ufp.analysis.plotting) positions (ufp.core.input.UFPInput attribute) PowerLawRepulsionTerm (class in ufp.terms.powerlaw) predict_atoms() (in module ufp.analysis.outputs) predict_for_atoms() (ufp.uncertainty.SplineAleatoricNoiseBundle method) predict_with_uncertainty() (in module ufp.uncertainty) prediction_aleatoric_noise_bundle() (ufp.uncertainty.UncertaintyPredictionBundle method) prediction_aleatoric_variance() (ufp.uncertainty.UncertaintyPredictionBundle method) prediction_metrics_for_split() (in module ufp.workflows.predictions) prefactor_for_pair() (ufp.terms.powerlaw.PowerLawRepulsionTerm method) preferred_dtype() (ufp.core.potential.UFPotential method)

preferred_threebody_inference_device() (in module ufp.workflows.threebody) prepare_batches() (in module ufp.leastsquares.dataset) prepare_geometry_from_ase() (in module ufp.workflows.prepared) prepare_geometry_from_batch() (in module ufp.workflows.prepared) prepare_geometry_from_input() (in module ufp.workflows.prepared) prepare_geometry_from_prepared_batch() (in module ufp.workflows.prepared) prepare_input() (ufp.core.potential.UFPotential method) (ufp.training.batch.ASEAtomsBatch method) PreparedBatch (class in ufp.leastsquares.dataset) PreparedGeometry (class in ufp.workflows.prepared) PreparedGeometryMetadata (class in ufp.workflows.prepared) PreparedGeometryReuseEstimate (class in ufp.workflows.prepared) preprocess_sources() (in module ufp.terms.threebody) print_dataset_summary() (in module ufp.workflows.predictions) print_force_uncertainty_calibration() (in module ufp.analysis.outputs) print_metrics() (in module ufp.workflows.predictions) print_threebody_leastsquares_runtime_status() (in module ufp.workflows.threebody) print_threebody_runtime_status() (in module ufp.workflows.threebody) print_uncertainty_calibration() (in module ufp.analysis.outputs) problem_from_assembled_batches() (ufp.leastsquares.linear.LinearFitter method) produced_outputs (ufp.workflows.stages.LinearFitStage property) (ufp.workflows.stages.ProjectStage property) (ufp.workflows.stages.ResidualizeStage property) (ufp.workflows.stages.TrainStage property) (ufp.workflows.stages.ValidateStage property) (ufp.workflows.stages.WorkflowStage property) profile_prediction_batch() (in module ufp.analysis.outputs) project_pair_prior() (in module ufp.projection.radial) project_pair_prior_to_twobody() (in module ufp.workflows.prior) project_pair_to_twobody() (in module ufp.projection.spline) project_radial_function() (in module ufp.projection.radial) project_threebody_channel() (in module ufp.projection.spline) project_triplet2d_channel() (in module ufp.projection.spline) project_uniform_spline_1d() (in module ufp.projection.spline) project_uniform_spline_2d() (in module ufp.projection.spline) project_uniform_spline_3d() (in module ufp.projection.spline) ProjectionChannelDiagnostic (class in ufp.projection.diagnostics) ProjectionDiagnostics (class in ufp.projection.diagnostics) ProjectionDiagnosticsSummary (class in ufp.projection.diagnostics) ProjectionErrorSummary (class in ufp.projection.diagnostics) ProjectionSupportCoverage (class in ufp.projection.diagnostics) ProjectStage (class in ufp.workflows.stages) provides_forces (ufp.terms.contracts.UFPTerm property) (ufp.terms.onebody.ElementOneBodyTerm property) (ufp.terms.state.ChargeSelfEnergyTerm property) (ufp.terms.state.CollinearSpinLandauTerm property) (ufp.terms.state.LocalChargeCoulombTerm property) (ufp.terms.threebody.SplineThreeBodyTerm property) (ufp.terms.triplet2d.SplineTriplet2DTerm property) (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm property) (ufp.terms.twobody.SplinePairTerm property) (ufp.terms.twobody.SplineTwoBodyTerm property) (ufp.terms.zbl.ZBLRepulsionTerm property) provides_forces() (ufp.core.potential.BatchedUFPotential method) (ufp.core.potential.UFPotential method) (ufp.terms.model.UFPModel method)

Q

quadratic() (ufp.leastsquares.linear.BlockRegularization method) (ufp.leastsquares.regularization.BlockRegularization method)

R

RadialProjectionResult (class in ufp.projection.radial) raw() (ufp.uncertainty.SplineAleatoricNoiseModel method) read (ufp.terms.contracts.ParameterBlock attribute) read_coefficient_channel() (in module ufp.coefficients.interchange) read_split_indices() (in module ufp.workflows.data) register_term_schema_codec() (in module ufp.workflows.models) regularization_apply() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) regularization_diagonal() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) regularization_group (ufp.terms.contracts.ParameterBlock attribute) regularization_rhs() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) RegularizationCandidate (class in ufp.workflows.regularization) RegularizationSearchConfig (class in ufp.workflows.regularization) RegularizationSearchResult (class in ufp.workflows.regularization) RegularizationStencil (class in ufp.leastsquares.regularization) RegularizationTrial (class in ufp.workflows.regularization) relax_structure() (in module ufp.workflows.models) RepulsiveSplineTwoBodyTerm (class in ufp.terms.twobody) requested_neighbor_lists() (ufp.adapters.metatomic.UFPMetatomicModule method) required_inputs (ufp.workflows.stages.LinearFitStage property) (ufp.workflows.stages.ProjectStage property) (ufp.workflows.stages.ResidualizeStage property) (ufp.workflows.stages.TrainStage property) (ufp.workflows.stages.ValidateStage property) (ufp.workflows.stages.WorkflowStage property) residual_norm() (ufp.leastsquares.linear.CachedBlockLinearProblem method) ResidualDatasetResult (class in ufp.workflows.residuals)

residualize_ase_dataset() (in module ufp.workflows.residuals) residualized_samples() (ufp.leastsquares.hybrid.HybridLinearFitter method) ResidualizeStage (class in ufp.workflows.stages) resolve_device() (in module ufp.benchmarks) resolve_dtype() (in module ufp.benchmarks) restore() (ufp.training.freezing.CoefficientFreezeState method) reuse_estimate() (ufp.workflows.prepared.PreparedGeometry method) rhs() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.BlockRegularization method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) (ufp.leastsquares.regularization.BlockRegularization method) RidgeGroupEstimate (class in ufp.workflows.regularization) RidgeScaleEstimate (class in ufp.workflows.regularization) rmatvec() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) (ufp.leastsquares.linear.ColumnRowIndexedBlockMatrix method) (ufp.leastsquares.linear.RowIndexedBlockMatrix method) RowIndexedBlockMatrix (class in ufp.leastsquares.linear) run() (ufp.workflows.stages.LinearFitStage method) (ufp.workflows.stages.ProjectStage method) (ufp.workflows.stages.ResidualizeStage method) (ufp.workflows.stages.TrainStage method) (ufp.workflows.stages.ValidateStage method) (ufp.workflows.stages.WorkflowStage method) run_benchmark_checkpoints() (in module ufp.benchmarks) run_leastsquares_vs_training_benchmark() (in module ufp.benchmarks) run_threebody_cache_benchmark() (in module ufp.benchmarks) run_threebody_dynamic_breakdown_benchmark() (in module ufp.benchmarks) run_threebody_dynamic_inference_benchmark() (in module ufp.benchmarks)

S

save() (ufp.uncertainty.BayesianLinearPosterior method) save_assembled_batches_memmap() (in module ufp.leastsquares.linear) save_cg_checkpoint() (in module ufp.leastsquares.linear) save_checkpoint() (in module ufp.workflows.models) save_energy_variance_scale_to_bundle() (in module ufp.uncertainty) save_force_uncertainty_calibration_plots() (in module ufp.analysis.plotting) save_memmap() (ufp.uncertainty.BayesianLinearPosterior method) save_prediction_density_plots() (in module ufp.analysis.plotting) save_prediction_split() (in module ufp.workflows.predictions) save_prediction_splits() (in module ufp.workflows.predictions) save_uncertainty_calibration_plots() (in module ufp.analysis.plotting) save_uncertainty_prediction_bundle() (in module ufp.uncertainty) save_workflow_checkpoint() (in module ufp.workflows.checkpoints) ScaledZBLPairPrior (class in ufp.terms.analytic) scenario_choices() (in module ufp.benchmarks) select() (ufp.training.force_selection.LargestForceComponentSelector method) selector_metadata() (in module ufp.workflows.checkpoints) semantics_metadata() (ufp.leastsquares.linear.BlockRegularization method) (ufp.leastsquares.regularization.BlockRegularization method) shape (ufp.leastsquares.linear.ColumnRowIndexedBlockMatrix property) (ufp.leastsquares.linear.RowIndexedBlockMatrix property) (ufp.terms.contracts.ParameterBlock attribute) shifted() (ufp.neighbors.NeighborListData method) shifts (ufp.neighbors.NeighborListData attribute) size (ufp.leastsquares.linear.BlockRegularization property) (ufp.leastsquares.regularization.BlockRegularization property) slice_neighbor_list() (ufp.core.input.UFPInput method) solve() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) SolveBlock (class in ufp.leastsquares.linear) sorted (ufp.neighbors.NeighborListData attribute) source_atoms (ufp.core.input.UFPInput attribute) SparseLinearRow (class in ufp.uncertainty) SparsePredictionRows (class in ufp.uncertainty) spline_support_mask_1d() (in module ufp.splines.representation) spline_support_mask_2d() (in module ufp.splines.representation) spline_support_mask_3d() (in module ufp.splines.representation) spline_support_mask_6d() (in module ufp.splines.representation) SplineAleatoricNoiseBundle (class in ufp.uncertainty) SplineAleatoricNoiseModel (class in ufp.uncertainty) SplineFourBody6DTerm (class in ufp.terms.fourbody)

SplinePairTerm (class in ufp.terms.twobody) SplineProjectionError SplineProjectionResult (class in ufp.projection.spline) SplineThreeBodyTerm (class in ufp.terms.threebody) SplineTriplet2DTerm (class in ufp.terms.triplet2d) SplineTwoBodyTerm (class in ufp.terms.twobody) split_ase_dataset() (in module ufp.training.dataset) split_frames() (in module ufp.workflows.predictions) StageResult (class in ufp.workflows.stages) state_to_ase_atoms() (in module ufp.adapters.torchsim) Stencil1D (class in ufp.splines.representation) Stencil2D (class in ufp.splines.representation) Stencil3D (class in ufp.splines.representation) Stencil6D (class in ufp.splines.representation) stencils_metadata() (ufp.leastsquares.linear.BlockRegularization method) (ufp.leastsquares.regularization.BlockRegularization method) stress (ufp.core.output.UFPBatchOutput attribute) (ufp.core.output.UFPOutput attribute) strict (ufp.neighbors.NeighborListData attribute) succeeded (ufp.projection.diagnostics.ProjectionChannelDiagnostic property) suggest_cache_digest() (in module ufp.cache) (in module ufp.workflows.cache) suggest_cache_directory() (in module ufp.cache) (in module ufp.workflows.cache) suggest_cache_name() (in module ufp.cache) (in module ufp.workflows.cache) sum_outputs() (in module ufp.core.output) summary (ufp.projection.diagnostics.ProjectionDiagnostics property) summary() (ufp.cache.CacheIdentity method) (ufp.workflows.cache.CacheIdentity method) SupervisedAtomsDataset (class in ufp.workflows.data) supported_uniform_stencil_3d() (in module ufp.splines.representation) SupportedStencil3D (class in ufp.splines.representation) system_charges (ufp.core.input.UFPInput attribute) system_index (ufp.core.input.UFPInput attribute) system_sizes (ufp.core.input.UFPInput property) (ufp.core.output.UFPBatchOutput attribute) system_spin_moments (ufp.core.input.UFPInput attribute) system_to_ase_atoms() (in module ufp.adapters.metatomic) systems_to_ase_atoms() (in module ufp.adapters.metatomic) systems_to_input() (in module ufp.adapters.metatomic)

T

target_vector() (ufp.leastsquares.linear.BlockLinearProblem method) (ufp.leastsquares.linear.CachedBlockLinearProblem method) tensorized() (ufp.training.dataset.ASEAtomsSample method) term_type (ufp.coefficients.interchange.CoefficientChannel property) TermCacheOptions (class in ufp.terms.contracts) TermInputRequirements (class in ufp.terms.contracts) terms (ufp.terms.model.UFPModel property) TermSchemaCodec (class in ufp.workflows.models) TermSchemaContext (class in ufp.workflows.models) test_model() (in module ufp.training.engine) testing_indices (ufp.workflows.data.DatasetSplits property) (ufp.workflows.data.SupervisedAtomsDataset property) theta_slice() (ufp.leastsquares.linear.BlockProblemLayout method) ThreeBodyCacheBenchmarkResult (class in ufp.benchmarks) ThreeBodyDenseAtomFeatures (class in ufp.terms.threebody) ThreeBodyDynamicBenchmarkResult (class in ufp.benchmarks) ThreeBodyDynamicBreakdownBenchmarkResult (class in ufp.benchmarks) ThreeBodyLeastSquaresRuntimeStatus (class in ufp.workflows.threebody) ThreeBodyRuntimeStatus (class in ufp.workflows.threebody) ThreeBodyTerm (class in ufp.terms.threebody) to() (ufp.core.input.UFPInput method) (ufp.core.input.UFPInputState method) to_dense() (ufp.uncertainty.SparseLinearRow method) to_dict() (ufp.projection.diagnostics.ProjectionChannelDiagnostic method) (ufp.projection.diagnostics.ProjectionDiagnostics method) (ufp.projection.diagnostics.ProjectionDiagnosticsSummary method) (ufp.projection.diagnostics.ProjectionErrorSummary method) (ufp.projection.diagnostics.ProjectionSupportCoverage method) (ufp.terms.cutoffs.CutoffEnvelope method) (ufp.workflows.prepared.PreparedGeometryMetadata method) (ufp.workflows.regularization.RegularizationCandidate method) (ufp.workflows.regularization.RegularizationSearchConfig method) (ufp.workflows.regularization.RegularizationTrial method) (ufp.workflows.regularization.RidgeGroupEstimate method) (ufp.workflows.regularization.RidgeScaleEstimate method)

to_input() (ufp.workflows.prepared.PreparedGeometry method) to_input_device() (ufp.terms.threebody.Buckets method) (ufp.terms.threebody.DenseThreeBodyFeatureCache method) (ufp.terms.threebody.DenseTripletFeatureBlock method) (ufp.terms.threebody.MemmapDenseThreeBodyFeatureCache method) (ufp.terms.threebody.MemmapDenseTripletFeatureBlock method) to_payload() (ufp.uncertainty.AleatoricFeatureSpec method) (ufp.uncertainty.SplineAleatoricNoiseBundle method) (ufp.uncertainty.SplineAleatoricNoiseModel method) to_spline_twobody_term() (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm method) TorchTrainingResult (class in ufp.workflows.training) total_ridge() (ufp.workflows.regularization.RegularizationCandidate method) train_interaction_model() (in module ufp.workflows.training) train_one_epoch() (in module ufp.training.engine) trainable_count (ufp.training.freezing.CoefficientFreezeState property) trainable_counts (ufp.training.freezing.CoefficientFreezeState property) TrainStage (class in ufp.workflows.stages) transition_forces_by_pair (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm property) triplet_cache_nbytes (ufp.workflows.prepared.PreparedGeometry property) triplet_categories (ufp.terms.threebody.SplineThreeBodyTerm property) triplet_category_index() (ufp.terms.threebody.SplineThreeBodyTerm method) true_coeffs (ufp.terms.alchemical.AlchemicalCoefficients property) (ufp.terms.twobody.SplinePairTerm property) true_coeffs_by_pair (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm property) (ufp.terms.twobody.SplineTwoBodyTerm property) true_coeffs_by_triplet (ufp.terms.threebody.SplineThreeBodyTerm property) true_coeffs_for() (ufp.terms.alchemical.AlchemicalCoefficients method) true_prefactors_by_pair (ufp.terms.powerlaw.PowerLawRepulsionTerm property) tune_linear_regularization() (in module ufp.workflows.regularization)

U

ufp module ufp.adapters module ufp.adapters.ase module ufp.adapters.metatomic module ufp.adapters.metatomic_export module ufp.adapters.torchsim module ufp.analysis module ufp.analysis.inputs module ufp.analysis.outputs module ufp.analysis.plotting module ufp.benchmarks module ufp.cache module ufp.coefficients module ufp.coefficients.interchange module ufp.core module ufp.core.input module ufp.core.output module ufp.core.potential module ufp.leastsquares module ufp.leastsquares.alchemical module ufp.leastsquares.dataset module ufp.leastsquares.hybrid module ufp.leastsquares.linear module ufp.leastsquares.regularization module ufp.neighbors module ufp.projection module ufp.projection.diagnostics module ufp.projection.radial module ufp.projection.spline module ufp.splines module ufp.splines.derivatives module ufp.splines.fitting module ufp.splines.representation module ufp.terms module ufp.terms.alchemical module ufp.terms.analytic module ufp.terms.contracts module ufp.terms.cutoffs module ufp.terms.fourbody module

ufp.terms.model module ufp.terms.onebody module ufp.terms.powerlaw module ufp.terms.state module ufp.terms.threebody module ufp.terms.triplet2d module ufp.terms.twobody module ufp.terms.zbl module ufp.training module ufp.training.batch module ufp.training.dataset module ufp.training.engine module ufp.training.force_selection module ufp.training.freezing module ufp.uncertainty module ufp.workflows module ufp.workflows.cache module ufp.workflows.checkpoints module ufp.workflows.data module ufp.workflows.models module ufp.workflows.onebody module ufp.workflows.predictions module ufp.workflows.prepared module ufp.workflows.prior module ufp.workflows.regularization module ufp.workflows.residuals module ufp.workflows.stages module ufp.workflows.threebody module ufp.workflows.training module UFPASECalculator (class in ufp.adapters.ase) UFPBatchOutput (class in ufp.core.output) UFPInput (class in ufp.core.input) UFPInputState (class in ufp.core.input) UFPMetatomicModule (class in ufp.adapters.metatomic) UFPModel (class in ufp.terms.model) UFPotential (class in ufp.core.potential) UFPOutput (class in ufp.core.output) UFPTerm (class in ufp.terms.contracts) UFPUncertaintyOutput (class in ufp.uncertainty) UncertaintyPredictionBundle (class in ufp.uncertainty) uniform_stencil_1d() (in module ufp.splines.representation) uniform_stencil_2d() (in module ufp.splines.representation) uniform_stencil_3d() (in module ufp.splines.representation) uniform_stencil_6d() (in module ufp.splines.representation) uniform_support_parameters() (in module ufp.splines.representation) UniformCubicSpline1DDiagnostics (class in ufp.splines.derivatives) UniformSpline1DFitResult (class in ufp.splines.fitting) unwrap_optimizer() (ufp.training.freezing.CoefficientFreezeState method) update_context() (ufp.workflows.stages.StageResult method) uses_identity_weights (ufp.terms.alchemical.AlchemicalCoefficients property)

V

validate() (ufp.terms.contracts.TermInputRequirements method) validate_coefficient_compatibility() (in module ufp.coefficients.interchange) validate_fixed_coefficient_hashes() (in module ufp.workflows.checkpoints) validate_inputs() (ufp.terms.contracts.UFPTerm method) validate_model_metadata() (in module ufp.workflows.checkpoints) validate_split_indices() (in module ufp.workflows.data)

validate_uncertainty_prediction_bundle() (in module ufp.uncertainty) validate_workflow_checkpoint() (in module ufp.workflows.checkpoints) ValidateStage (class in ufp.workflows.stages) values() (ufp.terms.cutoffs.CutoffEnvelope method) variance_for_energy_row() (in module ufp.uncertainty) variance_for_sparse_rows() (in module ufp.uncertainty) vectors (ufp.neighbors.NeighborListData attribute)

W

wall_diagnostics() (ufp.terms.twobody.RepulsiveSplineTwoBodyTerm method) warning_messages (ufp.projection.diagnostics.ProjectionDiagnostics property) weighted_values (ufp.leastsquares.dataset.BatchTargets property) with_group_value() (ufp.workflows.regularization.RegularizationCandidate method) with_pattern_plans() (ufp.terms.threebody.Buckets method) workflow_stage_metadata() (in module ufp.workflows.stages) WorkflowCheckpointError WorkflowStage (class in ufp.workflows.stages)

wrap_atomistic_model() (in module ufp.adapters.metatomic) wrap_optimizer() (ufp.training.freezing.CoefficientFreezeState method) write (ufp.terms.contracts.ParameterBlock attribute) write_back() (ufp.leastsquares.hybrid.HybridLinearFitter method) (ufp.leastsquares.linear.LinearFitter method) write_checkpoint_to_model() (ufp.leastsquares.linear.LinearFitter method) write_coefficient_channel() (in module ufp.coefficients.interchange) write_split_indices() (in module ufp.workflows.data)

Z

ZBLRepulsionTerm (class in ufp.terms.zbl)

zero_model_coefficients() (in module ufp.coefficients.interchange)