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Torch autodiff DFT-D3 version 0.0.2
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@awvwgk awvwgk released this 22 Aug 09:03
· 73 commits to main since this release
v0.0.2
0233b74
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awvwgk Sebastian Ehlert
GPG key ID: FCA377106E7154A1
Learn about vigilant mode.

Changelog

  • fix dimensions of reference C6 coefficients
  • add helper routine for masking
  • ensure autodiff w.r.t. positions works

Full Changelog: v0.0.1...v0.0.2

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