MXtalTools
Contents
About
Installation
Examples
Crystal Building
Dataset Creation
Model Training
API Reference
Common Utilities
Constants
Crystal Building
Crystal Search
Dataset Utilities
MLIP Interfaces
Models
mxtaltools.models.autoencoder_utils
mxtaltools.models.utils
mxtaltools.models.functions.minimum_image_neighbors
argwhere_minimum_image_convention_edges()
mxtaltools.models.functions.radial_graph
mxtaltools.models.graph_models.base_graph_model
mxtaltools.models.graph_models.graph_neural_network
mxtaltools.models.graph_models.molecule_graph_model
mxtaltools.models.modules.augmented_softmax_aggregator
mxtaltools.models.modules.basis_functions
mxtaltools.models.modules.components
mxtaltools.models.modules.graph_convolution
mxtaltools.models.modules.vector_LayerNorm
mxtaltools.models.task_models.autoencoder_models
mxtaltools.models.task_models.crystal_models
mxtaltools.models.task_models.embedding_regression_models
mxtaltools.models.task_models.mol_classifier
mxtaltools.models.task_models.regression_models
MXtalTools
API Reference
mxtaltools.models.functions.minimum_image_neighbors
View page source
mxtaltools.models.functions.minimum_image_neighbors
mxtaltools.models.functions.minimum_image_neighbors.
argwhere_minimum_image_convention_edges
(
num_graphs
,
pos
,
T_fc
,
cutoff
)
[source]