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@MScherbela MScherbela released this 18 Jul 10:18
arxiv_2105.08351v2
820da17

This release contains all code required to reproduce results of our paper
Solving the electronic Schrödinger equation for multiple nuclear geometries with weight-sharing deep neural networks

https://doi.org/10.1038/s43588-022-00228-x (Nature Computational Science)
https://arxiv.org/abs/2105.08351 (arxiv)

Among other features it supports:

  • Weight-sharing optimization across multiple molecules
  • Re-use of weights for different geometries/molecules
  • PauliNet-like architectures and our improved version DeepErwin

For an improved architecture, with better accuracy please refer to our more recent releases, such as
https://github.com/mdsunivie/deeperwin/releases/tag/arxiv_2205.09438v2

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