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7 search results found

Deepmd Kit ⭐ 1,303

A deep learning package for many-body potential energy representation and molecular dynamics

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Unsupervised learning of atomic scale dynamics from molecular dynamics.

Integrated computational framework for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data

BCDI phase retrieval module written in Python 3.x. GPU implementation done using Tensorflow 2.1, with an older library available that uses Tensorflow 1.x.

Tensorflow implementation of message passing neural networks for molecules and materials

Tensoralloy ⭐ 5

Tensor-graph based machine learning framework for metal alloys.

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