Index

A

AEVComputer (class in torchani) ANI1ccx (class in torchani.models)

ANI1x (class in torchani.models) ANI2x (class in torchani.models) ANIModel (class in torchani)

C

Calculator (class in torchani.ase) ChemicalSymbolsToInts (class in torchani.utils)

Constants (class in torchani.neurochem) cover_linearly() (torchani.AEVComputer class method)

E

EnergyShifter (class in torchani) Ensemble (class in torchani)

ev2kcalmol() (in module torchani.units) ev2kjoulemol() (in module torchani.units) evaluate() (torchani.neurochem.Trainer method)

F

forward() (torchani.AEVComputer method) (torchani.EnergyShifter method) (torchani.SpeciesConverter method) (torchani.utils.ChemicalSymbolsToInts method)

G

Gaussian (class in torchani.nn)

get_atomic_masses() (in module torchani.utils)

H

hartree2ev() (in module torchani.units) hartree2kcalmol() (in module torchani.units)

hartree2kjoulemol() (in module torchani.units) hessian() (in module torchani.utils)

L

load_atomic_network() (in module torchani.neurochem) load_data() (torchani.neurochem.Trainer method)

load_model() (in module torchani.neurochem) load_model_ensemble() (in module torchani.neurochem) load_sae() (in module torchani.neurochem)

M

map2central() (in module torchani.utils) mhessian2fconst() (in module torchani.units) module torchani torchani.ase torchani.data torchani.models torchani.neurochem torchani.neurochem.trainer torchani.units torchani.utils

P

pad_atomic_properties() (in module torchani.utils)

present_species() (in module torchani.utils)

R

run() (torchani.neurochem.Trainer method)

S

sae() (torchani.EnergyShifter method) species_to_tensor (torchani.neurochem.Constants attribute) SpeciesConverter (class in torchani)

sqrt_mhessian2invcm() (in module torchani.units) sqrt_mhessian2milliev() (in module torchani.units) strip_redundant_padding() (in module torchani.utils)

T

torchani module torchani.ase module torchani.data module torchani.models module

torchani.neurochem module torchani.neurochem.trainer module torchani.units module torchani.utils module Trainer (class in torchani.neurochem)

V

vibrational_analysis() (in module torchani.utils)