Index

A

alpha_ (mff.gp.GaussianProcess attribute)

B

BaseThreeBody (class in mff.kernels.threebodykernel) BaseTwoBody (class in mff.kernels.twobodykernel)

build_grid() (mff.gp.ThreeBodySingleSpeciesGP method) (mff.models.twobody.TwoBodyManySpeciesModel method) (mff.models.twobody.TwoBodySingleSpeciesModel method)

C

calc() (mff.kernels.threebodykernel.BaseThreeBody method) (mff.kernels.twobodykernel.BaseTwoBody method) calc_ee() (mff.kernels.threebodykernel.BaseThreeBody method) (mff.kernels.twobodykernel.BaseTwoBody method) calc_ef() (mff.kernels.threebodykernel.BaseThreeBody method) (mff.kernels.twobodykernel.BaseTwoBody method) calc_gram() (mff.kernels.threebodykernel.BaseThreeBody method) (mff.kernels.twobodykernel.BaseTwoBody method) calc_gram_e() (mff.kernels.threebodykernel.BaseThreeBody method) (mff.kernels.twobodykernel.BaseTwoBody method)

calc_gram_ee() (mff.gp.GaussianProcess method) calc_gram_ef() (mff.kernels.threebodykernel.BaseThreeBody method) (mff.kernels.twobodykernel.BaseTwoBody method) calc_gram_ff() (mff.gp.GaussianProcess method) carve_from_snapshot() (in module mff.configurations) compile_theano() (mff.kernels.threebodykernel.ThreeBodyManySpeciesKernel static method) (mff.kernels.threebodykernel.ThreeBodySingleSpeciesKernel static method) (mff.kernels.twobodykernel.TwoBodyManySpeciesKernel static method) (mff.kernels.twobodykernel.TwoBodySingleSpeciesKernel static method)

D

default() (mff.models.twobody.NpEncoder method)

E

elements (mff.calculators.ThreeBodyManySpecies attribute) (mff.calculators.TwoBodyManySpecies attribute)

F

fit() (mff.gp.GaussianProcess method) (mff.models.twobody.TwoBodyManySpeciesModel method) (mff.models.twobody.TwoBodySingleSpeciesModel method) fit_energy() (mff.gp.GaussianProcess method) (mff.models.twobody.TwoBodyManySpeciesModel method) (mff.models.twobody.TwoBodySingleSpeciesModel method)

fit_force_and_energy() (mff.gp.GaussianProcess method) (mff.models.twobody.TwoBodyManySpeciesModel method) (mff.models.twobody.TwoBodySingleSpeciesModel method) from_json() (mff.models.twobody.TwoBodyManySpeciesModel class method) (mff.models.twobody.TwoBodySingleSpeciesModel class method)

G

GaussianProcess (class in mff.gp) generate() (in module mff.configurations) generate_and_save() (in module mff.configurations) gp (mff.models.twobody.TwoBodyManySpeciesModel attribute) (mff.models.twobody.TwoBodySingleSpeciesModel attribute) grid (mff.models.twobody.TwoBodyManySpeciesModel attribute) (mff.models.twobody.TwoBodySingleSpeciesModel attribute)

grid_2b (mff.calculators.TwoBodySingleSpecies attribute) grid_3b (mff.calculators.ThreeBodySingleSpecies attribute) grid_num (mff.models.twobody.TwoBodyManySpeciesModel attribute) (mff.models.twobody.TwoBodySingleSpeciesModel attribute) grid_start (mff.models.twobody.TwoBodyManySpeciesModel attribute) (mff.models.twobody.TwoBodySingleSpeciesModel attribute) grids_2b (mff.calculators.TwoBodyManySpecies attribute) grids_3b (mff.calculators.ThreeBodyManySpecies attribute)

K

K (mff.gp.GaussianProcess attribute) k2_ee (mff.kernels.twobodykernel.BaseTwoBody attribute) k2_ef (mff.kernels.twobodykernel.BaseTwoBody attribute) k2_ff (mff.kernels.twobodykernel.BaseTwoBody attribute)

k3_ee (mff.kernels.threebodykernel.BaseThreeBody attribute) k3_ef (mff.kernels.threebodykernel.BaseThreeBody attribute) k3_ef_loc (mff.kernels.threebodykernel.BaseThreeBody attribute) k3_ff (mff.kernels.threebodykernel.BaseThreeBody attribute)

L

L_ (mff.gp.GaussianProcess attribute) load() (in module mff.configurations) (mff.gp.GaussianProcess method)

load_and_unpack() (in module mff.configurations) load_gp() (mff.models.twobody.TwoBodyManySpeciesModel method) (mff.models.twobody.TwoBodySingleSpeciesModel method) log_marginal_likelihood() (mff.gp.GaussianProcess method)

M

mff.configurations (module) mff.gp (module) mff.kernels.threebodykernel (module)

mff.kernels.twobodykernel (module) mff.models.twobody (module) MissingData

N

NpEncoder (class in mff.models.twobody)

P

predict() (mff.gp.GaussianProcess method) (mff.models.twobody.TwoBodyManySpeciesModel method) (mff.models.twobody.TwoBodySingleSpeciesModel method)

predict_energy() (mff.gp.GaussianProcess method) (mff.models.twobody.TwoBodyManySpeciesModel method) (mff.models.twobody.TwoBodySingleSpeciesModel method) pseudo_log_likelihood() (mff.gp.GaussianProcess method)

R

rep_alpha (mff.calculators.TwoBodyManySpecies attribute) (mff.calculators.TwoBodySingleSpecies attribute) results (mff.calculators.ThreeBodyManySpecies attribute) (mff.calculators.ThreeBodySingleSpecies attribute) (mff.calculators.TwoBodyManySpecies attribute) (mff.calculators.TwoBodySingleSpecies attribute)

S

save() (in module mff.configurations) (mff.gp.GaussianProcess method) (mff.models.twobody.TwoBodyManySpeciesModel method) (mff.models.twobody.TwoBodySingleSpeciesModel method)

save_gp() (mff.models.twobody.TwoBodyManySpeciesModel method) (mff.models.twobody.TwoBodySingleSpeciesModel method)

T

ThreeBodyManySpeciesKernel (class in mff.kernels.threebodykernel) ThreeBodySingleSpeciesGP (class in mff.gp) ThreeBodySingleSpeciesKernel (class in mff.kernels.threebodykernel) TwoBodyManySpeciesKernel (class in mff.kernels.twobodykernel)

TwoBodyManySpeciesModel (class in mff.models.twobody) TwoBodySingleSpeciesGP (class in mff.gp) TwoBodySingleSpeciesKernel (class in mff.kernels.twobodykernel) TwoBodySingleSpeciesModel (class in mff.models.twobody)

U

unpack() (in module mff.configurations)

X

X_train_ (mff.gp.GaussianProcess attribute)