HDNNP
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What is HDNNP?
How to install HDNNP
How to use HDNNP
Execution example
Modules
How to extend HDNNP
HDNNP
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Index
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C
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D
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E
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F
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G
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H
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K
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M
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N
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P
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Z
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__call__() (hdnnpy.training.extensions.ScatterPlot method)
__enter__() (hdnnpy.training.manager.Manager method)
__exit__() (hdnnpy.training.manager.Manager method)
__getitem__() (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase method)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset method)
(hdnnpy.dataset.hdnnp_dataset.HDNNPDataset method)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset method)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase method)
__len__() (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase method)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset method)
(hdnnpy.dataset.hdnnp_dataset.HDNNPDataset method)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset method)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase method)
(hdnnpy.model.models.SubNNP method)
A
all() (hdnnpy.dataset.dataset_generator.DatasetGenerator method)
allow_to_run (hdnnpy.training.manager.Manager attribute)
apply() (hdnnpy.preprocess.pca.PCA method)
(hdnnpy.preprocess.preprocess_base.PreprocessBase method)
(hdnnpy.preprocess.scaling.Scaling method)
(hdnnpy.preprocess.standardization.Standardization method)
AtomicStructure (class in hdnnpy.dataset.atomic_structure)
C
calculate_descriptors() (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase method)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset method)
calculate_properties() (hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset method)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase method)
check_to_resume() (hdnnpy.training.manager.Manager method)
clear() (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase method)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset method)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset method)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase method)
clear_cache() (hdnnpy.dataset.atomic_structure.AtomicStructure method)
COEFFICIENTS (hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
coefficients (hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
COEFFICIENTS (hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
coefficients (hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
construct() (hdnnpy.dataset.hdnnp_dataset.HDNNPDataset method)
D
DatasetGenerator (class in hdnnpy.dataset.dataset_generator)
descriptor (hdnnpy.dataset.hdnnp_dataset.HDNNPDataset attribute)
DescriptorDatasetBase (class in hdnnpy.dataset.descriptor.descriptor_dataset_base)
DESCRIPTORS (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase attribute)
descriptors (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase attribute)
DESCRIPTORS (hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
descriptors (hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
differentiate() (hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset method)
(hdnnpy.model.models.SubNNP method)
dump_params() (hdnnpy.model.models.MasterNNP method)
(hdnnpy.preprocess.pca.PCA method)
(hdnnpy.preprocess.preprocess_base.PreprocessBase method)
(hdnnpy.preprocess.scaling.Scaling method)
(hdnnpy.preprocess.standardization.Standardization method)
E
elemental_composition (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase attribute)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
(hdnnpy.dataset.hdnnp_dataset.HDNNPDataset attribute)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
elements (hdnnpy.dataset.atomic_structure.AtomicStructure attribute)
(hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase attribute)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
(hdnnpy.dataset.hdnnp_dataset.HDNNPDataset attribute)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
(hdnnpy.preprocess.pca.PCA attribute)
(hdnnpy.preprocess.preprocess_base.PreprocessBase attribute)
(hdnnpy.preprocess.scaling.Scaling attribute)
(hdnnpy.preprocess.standardization.Standardization attribute)
eval() (hdnnpy.training.loss_function.First method)
(hdnnpy.training.loss_function.Potential method)
(hdnnpy.training.loss_function.Zeroth method)
F
feature_keys (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase attribute)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
feedforward() (hdnnpy.model.models.SubNNP method)
First (class in hdnnpy.training.loss_function)
foreach() (hdnnpy.dataset.dataset_generator.DatasetGenerator method)
function_names (hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
G
generate_feature_keys() (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase method)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset method)
get_by_element() (hdnnpy.model.models.HighDimensionalNNP method)
get_neighbor_info() (hdnnpy.dataset.atomic_structure.AtomicStructure method)
H
has_data (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase attribute)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
HDNNPDataset (class in hdnnpy.dataset.hdnnp_dataset)
hdnnpy (module)
hdnnpy.dataset (module)
hdnnpy.format (module)
hdnnpy.model (module)
hdnnpy.preprocess (module)
hdnnpy.training (module)
hdnnpy.utils (module)
HighDimensionalNNP (class in hdnnpy.model.models)
holdout() (hdnnpy.dataset.dataset_generator.DatasetGenerator method)
I
InteratomicPotentialDataset (class in hdnnpy.dataset.property.interatomic_potential_dataset)
K
kfold() (hdnnpy.dataset.dataset_generator.DatasetGenerator method)
L
load() (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase method)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset method)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset method)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase method)
(hdnnpy.preprocess.pca.PCA method)
(hdnnpy.preprocess.preprocess_base.PreprocessBase method)
(hdnnpy.preprocess.scaling.Scaling method)
(hdnnpy.preprocess.standardization.Standardization method)
M
make() (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase method)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset method)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset method)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase method)
Manager (class in hdnnpy.training.manager)
MasterNNP (class in hdnnpy.model.models)
max (hdnnpy.preprocess.scaling.Scaling attribute)
mean (hdnnpy.preprocess.pca.PCA attribute)
(hdnnpy.preprocess.standardization.Standardization attribute)
min (hdnnpy.preprocess.scaling.Scaling attribute)
MPI (class in hdnnpy.utils)
N
n_components (hdnnpy.preprocess.pca.PCA attribute)
n_feature (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase attribute)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
n_input (hdnnpy.dataset.hdnnp_dataset.HDNNPDataset attribute)
n_label (hdnnpy.dataset.hdnnp_dataset.HDNNPDataset attribute)
n_property (hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
name (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase attribute)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
(hdnnpy.preprocess.pca.PCA attribute)
(hdnnpy.preprocess.preprocess_base.PreprocessBase attribute)
(hdnnpy.preprocess.scaling.Scaling attribute)
(hdnnpy.preprocess.standardization.Standardization attribute)
(hdnnpy.training.loss_function.First attribute)
(hdnnpy.training.loss_function.Potential attribute)
(hdnnpy.training.loss_function.Zeroth attribute)
O
order (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase attribute)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
(hdnnpy.training.loss_function.First attribute)
(hdnnpy.training.loss_function.Potential attribute)
(hdnnpy.training.loss_function.Zeroth attribute)
P
params (hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
parse_xyz() (in module hdnnpy.format.xyz)
partial_size (hdnnpy.dataset.hdnnp_dataset.HDNNPDataset attribute)
PCA (class in hdnnpy.preprocess.pca)
Potential (class in hdnnpy.training.loss_function)
pprint() (in module hdnnpy.utils)
predict() (hdnnpy.model.models.HighDimensionalNNP method)
PreprocessBase (class in hdnnpy.preprocess.preprocess_base)
PROPERTIES (hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
properties (hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
PROPERTIES (hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
properties (hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
property (hdnnpy.dataset.hdnnp_dataset.HDNNPDataset attribute)
PropertyDatasetBase (class in hdnnpy.dataset.property.property_dataset_base)
R
read_xyz() (hdnnpy.dataset.atomic_structure.AtomicStructure class method)
reduce_grad_to() (hdnnpy.model.models.HighDimensionalNNP method)
S
save() (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase method)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset method)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset method)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase method)
(hdnnpy.preprocess.pca.PCA method)
(hdnnpy.preprocess.preprocess_base.PreprocessBase method)
(hdnnpy.preprocess.scaling.Scaling method)
(hdnnpy.preprocess.standardization.Standardization method)
Scaling (class in hdnnpy.preprocess.scaling)
scatter() (hdnnpy.dataset.hdnnp_dataset.HDNNPDataset method)
ScatterPlot (class in hdnnpy.training.extensions)
second_differentiate() (hdnnpy.model.models.SubNNP method)
set_log_scale() (in module hdnnpy.training.extensions)
Standardization (class in hdnnpy.preprocess.standardization)
std (hdnnpy.preprocess.standardization.Standardization attribute)
SubNNP (class in hdnnpy.model.models)
SymmetryFunctionDataset (class in hdnnpy.dataset.descriptor.symmetry_function_dataset)
sync_param_with() (hdnnpy.model.models.HighDimensionalNNP method)
T
tag (hdnnpy.dataset.descriptor.descriptor_dataset_base.DescriptorDatasetBase attribute)
(hdnnpy.dataset.descriptor.symmetry_function_dataset.SymmetryFunctionDataset attribute)
(hdnnpy.dataset.hdnnp_dataset.HDNNPDataset attribute)
(hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
(hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
take() (hdnnpy.dataset.hdnnp_dataset.HDNNPDataset method)
target (hdnnpy.preprocess.scaling.Scaling attribute)
total_size (hdnnpy.dataset.hdnnp_dataset.HDNNPDataset attribute)
transform (hdnnpy.preprocess.pca.PCA attribute)
U
UNITS (hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
units (hdnnpy.dataset.property.interatomic_potential_dataset.InteratomicPotentialDataset attribute)
UNITS (hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
units (hdnnpy.dataset.property.property_dataset_base.PropertyDatasetBase attribute)
update_core() (hdnnpy.training.updater.Updater method)
Updater (class in hdnnpy.training.updater)
Z
Zeroth (class in hdnnpy.training.loss_function)
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