mdsuite.utils.tensor_flow.layers module

MDSuite: A Zincwarecode package.

License

This program and the accompanying materials are made available under the terms of the Eclipse Public License v2.0 which accompanies this distribution, and is available at https://www.eclipse.org/legal/epl-v20.html

SPDX-License-Identifier: EPL-2.0

Copyright Contributors to the Zincwarecode Project.

Contact Information

email: zincwarecode@gmail.com github: https://github.com/zincware web: https://zincwarecode.com/

Citation

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Summary

class mdsuite.utils.tensor_flow.layers.NLLayer(*args, **kwargs)

Bases: Layer

Convert positions to an r_ij distance matrix.

call(inputs, *args, **kwargs)

Convert positions to r_ij distance matrix.

Parameters:

inputs (dict) – containing the keys positions and cell with e.g., positions shape (None, n_atoms, 3)

Returns:

flat_rij, triu_indices, n_atoms – The distances flattend out, of shape (x, 3) and the corresponding indices in the r_ij matrix of shape (x, 2) as well as the number of atoms

Return type:

tf.Tensor, tf.Tensor, tf.Tenosr