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Initial version of torch autodiff DFT-D3
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@awvwgk awvwgk released this 26 Apr 12:13
· 78 commits to main since this release
v0.0.1
57a5a26
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awvwgk Sebastian Ehlert
GPG key ID: FCA377106E7154A1
Learn about vigilant mode.

Implemented features:

  • batched processing of geometry inputs
  • pairwise rational damping function of the Becke–Johnson scheme
  • atom-resolved dispersion energies
  • support for autodiff w.r.t. damping parameters and positions
Assets 4
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