Index

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__init__() (iann.calculators.AtomicEnsembleCalculator method) (iann.calculators.EnsembleCalculator method) (iann.calculators.MLCalculator method) (iann.models.equiformerV2.EquiformerV2 method) (iann.models.fastpot.FastPot method) (iann.models.mace.MACE method) (iann.models.nequip.NequIP method) (iann.models.painn.PaiNN method) (iann.plugins.converter.EnsembleLAMMPSModelWrapper method) (iann.plugins.converter.LAMMPSModelWrapper method) (iann.trainer.Trainer method)

A

AseDataset (class in iann) (class in iann.data) atomic_energy (iann.AtomsData attribute) atomic_numbers (iann.AtomsData attribute)

AtomicEnsembleCalculator (class in iann) (class in iann.calculators) AtomsData (class in iann) (class in iann.data)

C

calculate() (iann.AtomicEnsembleCalculator method) (iann.calculators.AtomicEnsembleCalculator method) (iann.calculators.EnsembleCalculator method) (iann.calculators.MLCalculator method) (iann.EnsembleCalculator method) (iann.MLCalculator method)

cell (iann.AtomsData attribute) ComputeIANNVariance (C++ class) contiguous() (iann.AtomsData method) convert_model_for_lammps() (in module iann.plugins.converter) convert_models_for_lammps() (in module iann.plugins.converter)

E

edge_diff_embedding (iann.AtomsData attribute) edge_dist_embedding (iann.AtomsData attribute) edge_indices (iann.AtomsData attribute) edge_vectors (iann.AtomsData attribute) energy (iann.AtomsData attribute)

energy_variance (iann.AtomsData attribute) EnsembleCalculator (class in iann) (class in iann.calculators) EnsembleLAMMPSModelWrapper (class in iann.plugins.converter) EquiformerV2 (class in iann.models.equiformerV2) eval_model() (iann.Trainer method)

F

FastPot (class in iann.models.fastpot) forces (iann.AtomsData attribute) forces_variance (iann.AtomsData attribute) forward() (iann.models.equiformerV2.EquiformerV2 method) (iann.models.fastpot.FastPot method) (iann.models.mace.MACE method) (iann.models.nequip.NequIP method) (iann.models.painn.PaiNN method) (iann.plugins.converter.EnsembleLAMMPSModelWrapper method) (iann.plugins.converter.LAMMPSModelWrapper method)

G

get_ensemble() (iann.AtomicEnsembleCalculator method) (iann.calculators.AtomicEnsembleCalculator method) (iann.calculators.EnsembleCalculator method) (iann.EnsembleCalculator method)

get_model_class() (in module iann) global_attr (iann.AtomsData attribute) global_embedding (iann.AtomsData attribute)

I

iann module image_indices (iann.AtomsData attribute)

implemented_properties (iann.AtomicEnsembleCalculator attribute) (iann.EnsembleCalculator attribute) (iann.MLCalculator attribute)

K

keys() (iann.AtomsData method)

L

LAMMPSModelWrapper (class in iann.plugins.converter)

M

MACE (class in iann.models.mace) MLCalculator (class in iann) (class in iann.calculators)

module iann

N

NequIP (class in iann.models.nequip) node_attr (iann.AtomsData attribute)

node_feat (iann.AtomsData attribute) num_atoms (iann.AtomsData attribute) num_edges (iann.AtomsData attribute)

P

PaiNN (class in iann.models.painn) PairIANN (C++ class)

PairIANNMultiGPU (C++ class) positions (iann.AtomsData attribute)

S

stress (iann.AtomsData attribute)

T

to() (iann.AtomsData method) train() (iann.Trainer method)

Trainer (class in iann) (class in iann.trainer)