Index

_

__call__() (molpipx.pip_anisotropic_flax.EnergyPIPAniso method) (molpipx.pip_anisotropic_flax.LayerPIPAniso method) (molpipx.pip_anisotropic_flax.PIPAniso method) (molpipx.pip_flax.EnergyPIP method) (molpipx.pip_flax.PIP method) (molpipx.pip_flax.PIPlayer method) (molpipx.pip_flax.PIPlayerGP method) (molpipx.pipgp_flax.PIPLayerKernel method) (molpipx.pipnn_flax.MLP method) (molpipx.pipnn_flax.PIPNN method)

__post_init__() (molpipx.pipgp_flax.PIPLayerKernel method) _train_aniso_adam() (in module molpipx.trainig_anisotropic_model)

A

all_distances() (in module molpipx.utils)

C

create_f_monomials() (in module molpipx.pip_generator)

create_f_polynomials() (in module molpipx.pip_generator)

D

detect_molecule() (in module molpipx.load_pip)

E

EnergyPIP (class in molpipx.pip_flax)

EnergyPIPAniso (class in molpipx.pip_anisotropic_flax)

F

f_monomial_flag_0() (in module molpipx.pip_generator)

flax_params() (in module molpipx.utils) flax_params_aniso() (in module molpipx.utils)

G

get_energy_and_forces() (in module molpipx.utils_gradients) get_f_mask() (in module molpipx.pip_anisotropic_flax) get_forces() (in module molpipx.utils_gradients) get_forces_gp() (in module molpipx.utils_gradients) get_functions() (in module molpipx.load_pip) (in module molpipx.msa_files.molecule_A2B) (in module molpipx.msa_files.molecule_A2B2) (in module molpipx.msa_files.molecule_A2B2C) (in module molpipx.msa_files.molecule_A2BC) (in module molpipx.msa_files.molecule_A2BCD) (in module molpipx.msa_files.molecule_A3) (in module molpipx.msa_files.molecule_A3B) (in module molpipx.msa_files.molecule_A3B2) (in module molpipx.msa_files.molecule_A3BC) (in module molpipx.msa_files.molecule_A4) (in module molpipx.msa_files.molecule_A4B) (in module molpipx.msa_files.molecule_A5) (in module molpipx.msa_files.molecule_ABC) (in module molpipx.msa_files.molecule_ABCD) (in module molpipx.msa_files.molecule_ABCDE)

get_mask() (in module molpipx.pip_anisotropic_flax) get_pip_grad() (in module molpipx.utils_gradients)

L

lambda_random_init() (in module molpipx.pip_anisotropic_flax)

LayerPIPAniso (class in molpipx.pip_anisotropic_flax) list_of_strings() (in module molpipx.load_pip)

M

mae_loss() (in module molpipx.utils) MLP (class in molpipx.pipnn_flax) module molpipx molpipx.load_pip molpipx.msa_files molpipx.msa_files.molecule_A2B molpipx.msa_files.molecule_A2B2 molpipx.msa_files.molecule_A2B2C molpipx.msa_files.molecule_A2BC molpipx.msa_files.molecule_A2BCD molpipx.msa_files.molecule_A3 molpipx.msa_files.molecule_A3B molpipx.msa_files.molecule_A3B2 molpipx.msa_files.molecule_A3BC molpipx.msa_files.molecule_A4 molpipx.msa_files.molecule_A4B molpipx.msa_files.molecule_A5 molpipx.msa_files.molecule_ABC molpipx.msa_files.molecule_ABCD molpipx.msa_files.molecule_ABCDE molpipx.pip_anisotropic_flax molpipx.pip_flax molpipx.pip_generator molpipx.pipgp_flax molpipx.pipnn_flax molpipx.trainig_anisotropic_model molpipx.training_linear_model molpipx.utils molpipx.utils_gradients molpipx.utils_training molpipx module molpipx.load_pip module molpipx.msa_files module molpipx.msa_files.molecule_A2B module molpipx.msa_files.molecule_A2B2 module molpipx.msa_files.molecule_A2B2C module molpipx.msa_files.molecule_A2BC module

molpipx.msa_files.molecule_A2BCD module molpipx.msa_files.molecule_A3 module molpipx.msa_files.molecule_A3B module molpipx.msa_files.molecule_A3B2 module molpipx.msa_files.molecule_A3BC module molpipx.msa_files.molecule_A4 module molpipx.msa_files.molecule_A4B module molpipx.msa_files.molecule_A5 module molpipx.msa_files.molecule_ABC module molpipx.msa_files.molecule_ABCD module molpipx.msa_files.molecule_ABCDE module molpipx.pip_anisotropic_flax module molpipx.pip_flax module molpipx.pip_generator module molpipx.pipgp_flax module molpipx.pipnn_flax module molpipx.trainig_anisotropic_model module molpipx.training_linear_model module molpipx.utils module molpipx.utils_gradients module molpipx.utils_training module morse_variables() (in module molpipx.utils) msa_file_generator() (in module molpipx.pip_generator) mse_loss() (in module molpipx.utils)

P

parse_molecule() (in module molpipx.load_pip) PIP (class in molpipx.pip_flax) PIPAniso (class in molpipx.pip_anisotropic_flax)

PIPlayer (class in molpipx.pip_flax) PIPlayerGP (class in molpipx.pip_flax) PIPLayerKernel (class in molpipx.pipgp_flax) PIPNN (class in molpipx.pipnn_flax)

S

setup() (molpipx.pipnn_flax.MLP method) (molpipx.pipnn_flax.PIPNN method)

softplus_inverse() (in module molpipx.utils) split_train_and_test_data() (in module molpipx.utils_training) split_train_and_test_data_w_forces() (in module molpipx.utils_training)

T

training() (in module molpipx.training_linear_model)

training_w_gradients() (in module molpipx.training_linear_model)