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Published 20 hours ago • verified publisher icon aiqm

Increase the chemical space coverage of unit tests

Open zasdfgbnm opened this issue 5 years ago • 1 comments

  • [x] Add 3D structures from NIST https://github.com/aiqm/torchani/pull/146
  • [ ] Add more off-equilibrium structures, reactions
  • [x] Test structure optimization https://github.com/aiqm/torchani/pull/153

zasdfgbnm avatar Dec 11 '18 17:12 zasdfgbnm

Add xyz files in this folder: https://github.com/aiqm/torchani/tree/master/tools/generate-unit-test-expect

zasdfgbnm avatar Jun 06 '19 16:06 zasdfgbnm