Index

A

add_dataset() (mlc_func.ml.energy_network.Subnet method)

atomic_elf() (in module mlc_func.elf.real_space)

B

box_around() (in module mlc_func.elf.real_space)

build_energy_mlcf() (in module mlc_func.ml.energy_network) build_force_mlcf() (in module mlc_func.ml.force_network)

C

construct_network() (mlc_func.ml.energy_network.Energy_Network method)

D

data (mlc_func.ml.energy_network.Dataset attribute) Dataset (class in mlc_func.ml.energy_network)

decompose() (in module mlc_func.elf.real_space) Density (class in mlc_func.elf.density) DescriptorGetter (class in mlc_func.md.feature_io)

E

ElF (class in mlc_func.elf) Energy_Network (class in mlc_func.ml.energy_network)

Ensemble_Network (class in mlc_func.ml.ensemble_network) evaluate() (mlc_func.ml.force_network.Force_Network method)

F

FeatureGetter (class in mlc_func.md.feature_io)

fold_back_coords() (in module mlc_func.elf.geom) Force_Network (class in mlc_func.ml.force_network)

G

g() (in module mlc_func.elf.real_space) get_atoms() (in module mlc_func.elf.siesta) get_casimir() (in module mlc_func.elf.geom) get_cost() (mlc_func.ml.energy_network.Energy_Network method) get_density() (in module mlc_func.elf.siesta) get_density_bin() (in module mlc_func.elf.siesta) get_elf_thread() (in module mlc_func.elf.real_space) get_elfcs_angles() (in module mlc_func.elf.geom) get_elfs() (in module mlc_func.elf.real_space) get_elfs_oriented() (in module mlc_func.elf.real_space) get_energies() (mlc_func.ml.energy_network.Energy_Network method)

get_energy() (in module mlc_func.elf.siesta) get_energy_filters() (in module mlc_func.ml.energy_network) get_euler_angles() (in module mlc_func.elf.geom) get_features() (mlc_func.md.feature_io.DescriptorGetter method) get_feed() (mlc_func.ml.energy_network.Energy_Network method) (mlc_func.ml.energy_network.Subnet method) get_forces() (in module mlc_func.elf.siesta) get_logits() (mlc_func.ml.energy_network.Subnet method) get_max() (in module mlc_func.elf.geom) get_nncs_angles() (in module mlc_func.elf.geom) get_W() (in module mlc_func.elf.real_space) get_water_angles() (in module mlc_func.elf.water)

L

learning_curve() (mlc_func.ml.force_network.Force_Network method) load() (mlc_func.ml.energy_network.Subnet method) load_all() (mlc_func.ml.energy_network.Energy_Network method) (mlc_func.ml.force_network.Force_Network method) load_energy_model() (in module mlc_func.ml.energy_network)

load_ensemble_network() (in module mlc_func.ml.ensemble_network) load_force_model() (in module mlc_func.ml.force_network) load_from_file() (in module mlc_func.md.calculator) load_mlcf() (in module mlc_func.md.calculator) log_all() (in module mlc_func.md.calculator)

M

make_complex() (in module mlc_func.elf.geom) make_real() (in module mlc_func.elf.geom) mesh_3d() (mlc_func.elf.density.Density method) mesh_around() (in module mlc_func.elf.real_space) Mixer (class in mlc_func.md.mixer) mlc_func.elf (module) mlc_func.elf.density (module) mlc_func.elf.geom (module) mlc_func.elf.real_space (module) mlc_func.elf.siesta (module)

mlc_func.elf.water (module) mlc_func.md (module) mlc_func.md.calculator (module) mlc_func.md.feature_io (module) mlc_func.md.listintegrator (module) mlc_func.md.mixer (module) mlc_func.ml (module) mlc_func.ml.energy_network (module) mlc_func.ml.ensemble_network (module) mlc_func.ml.force_network (module) MLCF_Calculator (class in mlc_func.md.calculator)

O

orient_elf() (in module mlc_func.elf.real_space)

orient_elfs() (in module mlc_func.elf.real_space)

P

predict() (mlc_func.ml.energy_network.Energy_Network method) (mlc_func.ml.ensemble_network.Ensemble_Network method) (mlc_func.ml.force_network.Force_Network method)

predict_from_hdf5() (mlc_func.ml.ensemble_network.Ensemble_Network method) (mlc_func.ml.force_network.Force_Network method)

R

radials() (in module mlc_func.elf.real_space) read_eigenvalues() (mlc_func.md.calculator.Siesta_Calculator method) read_results() (mlc_func.md.calculator.Siesta_Calculator method)

restore_model() (mlc_func.ml.energy_network.Energy_Network method) rotate_tensor() (in module mlc_func.elf.geom) rotate_vector() (in module mlc_func.elf.geom)

S

S() (in module mlc_func.elf.real_space) save() (mlc_func.ml.energy_network.Subnet method) (mlc_func.ml.ensemble_network.Ensemble_Network method) save_all() (mlc_func.ml.energy_network.Energy_Network method) (mlc_func.ml.force_network.Force_Network method) save_model() (mlc_func.ml.energy_network.Energy_Network method) set_base_calculator() (mlc_func.md.calculator.MLCF_Calculator method) set_feature_getter() (mlc_func.md.calculator.MLCF_Calculator method)

set_force_model() (mlc_func.md.calculator.MLCF_Calculator method) set_masks() (mlc_func.md.feature_io.DescriptorGetter method) set_scalers() (mlc_func.md.feature_io.DescriptorGetter method) set_solution_method() (mlc_func.md.calculator.Siesta_Calculator method) Siesta_Calculator (class in mlc_func.md.calculator) species (mlc_func.ml.energy_network.Dataset attribute) std_predict() (mlc_func.ml.ensemble_network.Ensemble_Network method) Subnet (class in mlc_func.ml.energy_network)

T

tip4p_to_str() (in module mlc_func.elf.water) train() (mlc_func.ml.energy_network.Energy_Network method) (mlc_func.ml.ensemble_network.Ensemble_Network method) (mlc_func.ml.force_network.Force_Network method)

train_next() (mlc_func.ml.ensemble_network.Ensemble_Network method)

W

waterc_to_tip4p() (in module mlc_func.elf.water)