Index

_

__call__() (amp.descriptor.cutoffs.Cosine method) (amp.descriptor.cutoffs.Polynomial method) (amp.utilities.Logger method)

A

Amp (class in amp) amp (module) amp.analysis (module) amp.descriptor.bispectrum (module) amp.descriptor.cutoffs (module) amp.descriptor.gaussian (module) amp.descriptor.zernike (module) amp.model (module) amp.model.neuralnetwork (module)

amp.model.tflow (module) amp.regression (module) amp.utilities (module) anneal() (amp.utilities.Annealer method) Annealer (class in amp.utilities) archive() (amp.utilities.FileDatabase method) assign_cores() (in module amp.utilities) attach_model() (amp.model.LossFunction method) auto() (amp.utilities.Annealer method)

B

bias_variable() (in module amp.model.tflow) binomial() (in module amp.descriptor.bispectrum) (in module amp.descriptor.zernike)

Bispectrum (class in amp.descriptor.bispectrum)

C

calculate() (amp.Amp method) (amp.descriptor.bispectrum.FingerprintCalculator method) (amp.descriptor.bispectrum.NeighborlistCalculator method) (amp.descriptor.gaussian.FingerprintCalculator method) (amp.descriptor.gaussian.FingerprintPrimeCalculator method) (amp.descriptor.gaussian.NeighborlistCalculator method) (amp.descriptor.zernike.FingerprintCalculator method) (amp.descriptor.zernike.FingerprintPrimeCalculator method) (amp.descriptor.zernike.NeighborlistCalculator method) calculate_atomic_energy() (amp.model.neuralnetwork.NeuralNetwork method) calculate_B() (in module amp.descriptor.bispectrum) calculate_c() (in module amp.descriptor.bispectrum) calculate_dAtomicEnergy_dParameters() (amp.model.neuralnetwork.NeuralNetwork method) calculate_dEnergy_dParameters() (amp.model.Model method) calculate_dForce_dParameters() (amp.model.neuralnetwork.NeuralNetwork method) calculate_dForces_dParameters() (amp.model.Model method) calculate_dOutputs_dInputs() (in module amp.model.neuralnetwork) calculate_energy() (amp.model.Model method) (amp.model.tflow.NeuralNetwork method) calculate_fingerprints() (amp.descriptor.bispectrum.Bispectrum method) (amp.descriptor.gaussian.Gaussian method) (amp.descriptor.zernike.Zernike method) calculate_fingerprints_range() (in module amp.model) calculate_force() (amp.model.neuralnetwork.NeuralNetwork method) calculate_forces() (amp.model.Model method) (amp.model.tflow.NeuralNetwork method) calculate_G2() (in module amp.descriptor.gaussian) calculate_G2_prime() (in module amp.descriptor.gaussian) calculate_G4() (in module amp.descriptor.gaussian) calculate_G4_prime() (in module amp.descriptor.gaussian) calculate_items() (amp.utilities.Data method)

calculate_loss() (amp.model.LossFunction method) calculate_nodal_outputs() (in module amp.model.neuralnetwork) calculate_numerical_dEnergy_dParameters() (amp.model.Model method) calculate_numerical_dForces_dParameters() (amp.model.Model method) calculate_ohat_D_delta() (in module amp.model.neuralnetwork) calculate_q() (in module amp.descriptor.zernike) calculate_R() (in module amp.descriptor.zernike) calculate_Z() (in module amp.descriptor.zernike) calculate_Z_prime() (in module amp.descriptor.zernike) CG() (in module amp.descriptor.bispectrum) check_convergence() (amp.model.LossFunction method) close() (amp.utilities.Data method) (amp.utilities.FileDatabase method) constructModel() (amp.model.tflow.NeuralNetwork method) constructSessGraphModel() (amp.model.tflow.NeuralNetwork method) ConvergenceOccurred copy_state() (amp.utilities.Annealer method) copy_strategy (amp.utilities.Annealer attribute) cores (amp.Amp attribute) Cosine (class in amp.descriptor.cutoffs)

D

Data (class in amp.utilities) dCos_theta_ijk_dR_ml() (in module amp.descriptor.gaussian) default_parameters (amp.model.LossFunction attribute) der_position() (in module amp.descriptor.zernike)

descriptor (amp.Amp attribute) dict2cutoff() (in module amp.descriptor.cutoffs) dRij_dRml() (in module amp.descriptor.gaussian) dRij_dRml_vector() (in module amp.descriptor.gaussian)

F

FileDatabase (class in amp.utilities) FingerprintCalculator (class in amp.descriptor.bispectrum) (class in amp.descriptor.gaussian) (class in amp.descriptor.zernike) FingerprintPrimeCalculator (class in amp.descriptor.gaussian) (class in amp.descriptor.zernike)

fit() (amp.model.neuralnetwork.NeuralNetwork method) (amp.model.tflow.NeuralNetwork method) forcetraining (amp.model.neuralnetwork.NeuralNetwork attribute)

G

Gaussian (class in amp.descriptor.gaussian) generate_coefficients() (in module amp.descriptor.bispectrum) (in module amp.descriptor.zernike) generateBatch() (in module amp.model.tflow) generateFeedInput() (amp.model.tflow.NeuralNetwork method) generateTensorFlowArrays() (in module amp.model.tflow) get_energy_list() (amp.model.tflow.NeuralNetwork method) get_fingerprint() (amp.descriptor.bispectrum.FingerprintCalculator method) (amp.descriptor.gaussian.FingerprintCalculator method) (amp.descriptor.zernike.FingerprintCalculator method)

get_fingerprintprime() (amp.descriptor.gaussian.FingerprintPrimeCalculator method) (amp.descriptor.zernike.FingerprintPrimeCalculator method) get_git_commit() (in module amp) get_loss() (amp.model.LossFunction method) (amp.model.neuralnetwork.NeuralNetwork method) (amp.utilities.Annealer method) get_lossprime() (amp.model.neuralnetwork.NeuralNetwork method) get_random_scalings() (in module amp.model.neuralnetwork) get_random_weights() (in module amp.model.neuralnetwork) getVariance() (amp.model.tflow.NeuralNetwork method)

H

hash_image() (in module amp.utilities)

hash_images() (in module amp.utilities)

I

implemented_properties (amp.Amp attribute) importer() (in module amp.utilities)

importhelper() (in module amp) initializeVariables() (amp.model.tflow.NeuralNetwork method)

K

keys() (amp.utilities.FileDatabase method)

Kronecker() (in module amp.descriptor.gaussian) (in module amp.descriptor.zernike)

L

load() (amp.Amp class method) log (amp.model.Model attribute) Logger (class in amp.utilities)

lossfunction (amp.model.neuralnetwork.NeuralNetwork attribute) LossFunction (class in amp.model)

M

m_values() (in module amp.descriptor.bispectrum) make_filename() (in module amp.utilities) make_sublists() (in module amp.utilities) make_symmetry_functions() (in module amp.descriptor.gaussian) MessageDictionary (class in amp.utilities) metadata (amp.utilities.MetaDict attribute)

MetaDict (class in amp.utilities) model (amp.Amp attribute) Model (class in amp.model) model() (in module amp.model.tflow) move() (amp.utilities.Annealer method)

N

NeighborlistCalculator (class in amp.descriptor.bispectrum) (class in amp.descriptor.gaussian) (class in amp.descriptor.zernike) NeuralNetwork (class in amp.model.neuralnetwork) (class in amp.model.tflow)

NodePlot (class in amp.model.neuralnetwork) now() (in module amp.utilities)

O

open() (amp.utilities.Data method) (amp.utilities.FileDatabase class method)

P

plot() (amp.model.neuralnetwork.NodePlot method) plot_convergence() (in module amp.analysis) plot_error() (in module amp.analysis) plot_parity() (in module amp.analysis) plot_sensitivity() (in module amp.analysis)

Polynomial (class in amp.descriptor.cutoffs) preLoadFeed() (amp.model.tflow.NeuralNetwork method) prime() (amp.descriptor.cutoffs.Cosine method) (amp.descriptor.cutoffs.Polynomial method) process_parallels() (amp.model.LossFunction method)

R

randomize_images() (in module amp.utilities) ravel_data() (in module amp.model) Raveler (class in amp.model.neuralnetwork) read_trainlog() (in module amp.analysis)

regress() (amp.regression.Regressor method) Regressor (class in amp.regression) reorganizeForces() (in module amp.model.tflow) round_figures() (amp.utilities.Annealer static method)

S

save() (amp.Amp method) save_state() (amp.utilities.Annealer method) save_state_on_exit (amp.utilities.Annealer attribute) send_data_to_fortran() (in module amp.model) set() (amp.Amp method) set_label() (amp.Amp method) set_schedule() (amp.utilities.Annealer method)

set_user_exit() (amp.utilities.Annealer method) setup_parallel() (in module amp.utilities) setWeightsScalings() (amp.model.tflow.NeuralNetwork method) start_workers() (in module amp.utilities) steps (amp.utilities.Annealer attribute) string2dict() (in module amp.utilities)

T

tic() (amp.utilities.Logger method) time_string() (amp.utilities.Annealer static method) Tmax (amp.utilities.Annealer attribute) Tmin (amp.utilities.Annealer attribute) to_dicts() (amp.model.neuralnetwork.Raveler method)

to_vector() (amp.model.neuralnetwork.Raveler method) todict() (amp.descriptor.cutoffs.Cosine method) (amp.descriptor.cutoffs.Polynomial method) tostring() (amp.descriptor.bispectrum.Bispectrum method) (amp.descriptor.gaussian.Gaussian method) (amp.descriptor.zernike.Zernike method) (amp.model.Model method) (amp.model.tflow.NeuralNetwork method) train() (amp.Amp method) TrainingConvergenceError

U

U() (in module amp.descriptor.bispectrum) update() (amp.utilities.Annealer method) (amp.utilities.FileDatabase method)

updates (amp.utilities.Annealer attribute) user_exit (amp.utilities.Annealer attribute)

V

vector (amp.model.neuralnetwork.NeuralNetwork attribute)

W

weight_variable() (in module amp.model.tflow)

WignerD() (in module amp.descriptor.bispectrum)

Z

Zernike (class in amp.descriptor.zernike)