Index

A

AmpTorch (class in amptorch.ase_utils) amptorch.ase_utils module amptorch.data_parallel module amptorch.dataset module amptorch.dataset_lmdb module amptorch.descriptor.base_descriptor module amptorch.descriptor.constants module amptorch.descriptor.descriptor_calculator module amptorch.descriptor.Gaussian module amptorch.descriptor.GMP module

amptorch.descriptor.GMPOrderNorm module amptorch.descriptor.util module amptorch.metrics module amptorch.model module amptorch.trainer module amptorch.utils module AtomsDataset (class in amptorch.dataset) AtomsLMDBDataset (class in amptorch.dataset_lmdb) AtomsLMDBDatasetCache (class in amptorch.dataset_lmdb) AtomsLMDBDatasetPartialCache (class in amptorch.dataset_lmdb) AtomsTrainer (class in amptorch.trainer)

B

BaseDescriptor (class in amptorch.descriptor.base_descriptor)

BPNN (class in amptorch.model)

C

calculate() (amptorch.ase_utils.AmpTorch method) calculate_fingerprints() (amptorch.descriptor.base_descriptor.BaseDescriptor method) (amptorch.descriptor.Gaussian.Gaussian method) (amptorch.descriptor.GMP.GMP method) (amptorch.descriptor.GMPOrderNorm.GMPOrderNorm method) calculate_PCA() (amptorch.descriptor.descriptor_calculator.DescriptorCalculator method)

calculate_scaling() (amptorch.descriptor.descriptor_calculator.DescriptorCalculator method) check_memory (class in amptorch.utils) connect_db() (amptorch.dataset_lmdb.AtomsLMDBDataset method) (amptorch.dataset_lmdb.AtomsLMDBDatasetCache method) (amptorch.dataset_lmdb.AtomsLMDBDatasetPartialCache method) construct_descriptor() (in module amptorch.dataset) CustomLoss (class in amptorch.model)

D

DataCollater (class in amptorch.dataset) DataParallel (class in amptorch.data_parallel)

default_cutoff() (amptorch.descriptor.GMPOrderNorm.GMPOrderNorm method) DescriptorCalculator (class in amptorch.descriptor.descriptor_calculator)

E

ElementMask (class in amptorch.model)

evaluator() (in module amptorch.metrics)

F

forward() (amptorch.data_parallel.DataParallel method) (amptorch.model.BPNN method) (amptorch.model.CustomLoss method) (amptorch.model.ElementMask method) (amptorch.model.MLP method) (amptorch.model.SingleNN method)

G

Gaussian (class in amptorch.descriptor.Gaussian) get_calc() (amptorch.trainer.AtomsTrainer method) get_descriptor() (amptorch.dataset_lmdb.AtomsLMDBDataset method) (amptorch.dataset_lmdb.AtomsLMDBDatasetCache method) (amptorch.dataset_lmdb.AtomsLMDBDatasetPartialCache method) get_descriptor_setup_hash() (amptorch.descriptor.base_descriptor.BaseDescriptor method) (amptorch.descriptor.Gaussian.Gaussian method) (amptorch.descriptor.GMP.GMP method) (amptorch.descriptor.GMPOrderNorm.GMPOrderNorm method)

get_descriptors() (amptorch.descriptor.descriptor_calculator.DescriptorCalculator method) get_hash() (in module amptorch.descriptor.util) get_length_list() (amptorch.dataset_lmdb.AtomsLMDBDatasetPartialCache method) get_lmdb_dataset() (in module amptorch.dataset_lmdb) get_unique_elements() (amptorch.trainer.AtomsTrainer method) GMP (class in amptorch.descriptor.GMP) GMPOrderNorm (class in amptorch.descriptor.GMPOrderNorm)

I

implemented_properties (amptorch.ase_utils.AmpTorch attribute) InOrderSplit (class in amptorch.utils) input_dim (amptorch.dataset.AtomsDataset property) (amptorch.dataset_lmdb.AtomsLMDBDataset property) (amptorch.dataset_lmdb.AtomsLMDBDatasetCache property) (amptorch.dataset_lmdb.AtomsLMDBDatasetPartialCache property)

L

list_indices_to_symbols() (in module amptorch.descriptor.util) list_symbols_to_indices() (in module amptorch.descriptor.util) load() (amptorch.trainer.AtomsTrainer method) load_config() (amptorch.trainer.AtomsTrainer method) load_criterion() (amptorch.trainer.AtomsTrainer method) load_dataset() (amptorch.trainer.AtomsTrainer method) load_extras() (amptorch.trainer.AtomsTrainer method)

load_logger() (amptorch.trainer.AtomsTrainer method) load_model() (amptorch.trainer.AtomsTrainer method) load_optimizer() (amptorch.trainer.AtomsTrainer method) load_pretrained() (amptorch.trainer.AtomsTrainer method) load_pseudo_densities() (amptorch.descriptor.GMPOrderNorm.GMPOrderNorm method) load_rng_seed() (amptorch.trainer.AtomsTrainer method) load_skorch() (amptorch.trainer.AtomsTrainer method)

M

mae_energy_score() (in module amptorch.metrics) mae_forces_score() (in module amptorch.metrics) MemEffEpochScoring (class in amptorch.metrics) MLP (class in amptorch.model) module amptorch.ase_utils amptorch.data_parallel amptorch.dataset amptorch.dataset_lmdb amptorch.descriptor.base_descriptor amptorch.descriptor.constants amptorch.descriptor.descriptor_calculator amptorch.descriptor.Gaussian amptorch.descriptor.GMP amptorch.descriptor.GMPOrderNorm amptorch.descriptor.util amptorch.metrics amptorch.model amptorch.trainer amptorch.utils

mse_energy_score() (in module amptorch.metrics) mse_forces_score() (in module amptorch.metrics)

N

num_params (amptorch.model.BPNN property) (amptorch.model.SingleNN property)

O

on_batch_end() (amptorch.metrics.MemEffEpochScoring method) (amptorch.utils.check_memory method)

on_train_end() (amptorch.utils.train_end_load_best_loss method)

P

ParallelCollater (class in amptorch.data_parallel) PartialCacheSampler (class in amptorch.dataset_lmdb) predict() (amptorch.trainer.AtomsTrainer method) prepare_descriptor_parameters() (amptorch.descriptor.base_descriptor.BaseDescriptor method) (amptorch.descriptor.Gaussian.Gaussian method) (amptorch.descriptor.GMP.GMP method) (amptorch.descriptor.GMPOrderNorm.GMPOrderNorm method)

prepare_descriptors() (amptorch.descriptor.descriptor_calculator.DescriptorCalculator method) prepare_fingerprints() (amptorch.descriptor.base_descriptor.BaseDescriptor method) process() (amptorch.dataset.AtomsDataset method)

R

reset_parameters() (amptorch.model.MLP method)

S

save_descriptor_setup() (amptorch.descriptor.base_descriptor.BaseDescriptor method) (amptorch.descriptor.Gaussian.Gaussian method) (amptorch.descriptor.GMP.GMP method) (amptorch.descriptor.GMPOrderNorm.GMPOrderNorm method)

save_normalizers() (in module amptorch.utils) SingleNN (class in amptorch.model)

T

target_extractor() (in module amptorch.utils) to_cpu() (in module amptorch.metrics) to_tensor() (in module amptorch.utils) train() (amptorch.trainer.AtomsTrainer method) train_end_load_best_loss (class in amptorch.utils)

training (amptorch.data_parallel.DataParallel attribute) (amptorch.model.BPNN attribute) (amptorch.model.CustomLoss attribute) (amptorch.model.ElementMask attribute) (amptorch.model.MLP attribute) (amptorch.model.SingleNN attribute)

V

validate_image() (in module amptorch.descriptor.util)